Methyl 4,5-Di(1-imidazolyl)-2-nitrobenzoate - CAS 1256633-33-6
Catalog: |
BB006197 |
Product Name: |
Methyl 4,5-Di(1-imidazolyl)-2-nitrobenzoate |
CAS: |
1256633-33-6 |
Synonyms: |
4,5-bis(1-imidazolyl)-2-nitrobenzoic acid methyl ester; methyl 4,5-di(imidazol-1-yl)-2-nitrobenzoate |
IUPAC Name: | methyl 4,5-di(imidazol-1-yl)-2-nitrobenzoate |
Description: | Methyl 4,5-Di(1-imidazolyl)-2-nitrobenzoate (CAS# 1256633-33-6) is a useful research chemical. |
Molecular Weight: | 313.27 |
Molecular Formula: | C14H11N5O4 |
Canonical SMILES: | COC(=O)C1=CC(=C(C=C1[N+](=O)[O-])N2C=CN=C2)N3C=CN=C3 |
InChI: | InChI=1S/C14H11N5O4/c1-23-14(20)10-6-12(17-4-2-15-8-17)13(7-11(10)19(21)22)18-5-3-16-9-18/h2-9H,1H3 |
InChI Key: | WDEMOZOGTCVBEX-UHFFFAOYSA-N |
LogP: | 2.27600 |
Complexity: | 457 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 313.08110385 |
Formal Charge: | 0 |
Heavy Atom Count: | 23 |
Hydrogen Bond Acceptor Count: | 6 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 313.08110385 |
Rotatable Bond Count: | 4 |
Topological Polar Surface Area: | 108 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.1 |
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