6-Nitro-1,2-dihydroisoquinolin-1-one - CAS 928032-23-9
Catalog: |
BB040645 |
Product Name: |
6-Nitro-1,2-dihydroisoquinolin-1-one |
CAS: |
928032-23-9 |
Synonyms: |
6-nitro-2H-isoquinolin-1-one; 6-nitro-2H-isoquinolin-1-one |
IUPAC Name: | 6-nitro-2H-isoquinolin-1-one |
Description: | 6-Nitroisoquinolin-1(2H)-one has been used as a reactant in the preparation of macrocyclic compounds as factor VIIa inhibitors. |
Molecular Weight: | 190.16 |
Molecular Formula: | C9H6N2O3 |
Canonical SMILES: | C1=CC2=C(C=CNC2=O)C=C1[N+](=O)[O-] |
InChI: | InChI=1S/C9H6N2O3/c12-9-8-2-1-7(11(13)14)5-6(8)3-4-10-9/h1-5H,(H,10,12) |
InChI Key: | DWFJQUBPWKLJNA-UHFFFAOYSA-N |
LogP: | 1.95950 |
GHS Hazard Statement: | H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
US-2016115159-A1 | Macrocyclic factor viia inhibitors | 20130613 |
US-9657006-B2 | Macrocyclic factor VIIa inhibitors | 20130613 |
WO-2014201073-A1 | Macrocyclic factor viia inhibitors | 20130613 |
WO-2014201073-A9 | Macrocyclic factor viia inhibitors | 20130613 |
EP-2858977-A1 | Macrocyclic factor viia inhibitors | 20120608 |
Complexity: | 295 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 190.03784206 |
Formal Charge: | 0 |
Heavy Atom Count: | 14 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 190.03784206 |
Rotatable Bond Count: | 0 |
Topological Polar Surface Area: | 74.9 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.2 |
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Quinoline/Isoquinoline
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