Methyl 1-(2-nitrophenyl)-1H-pyrazole-3-carboxylate - CAS 1170945-67-1
Catalog: |
BB052516 |
Product Name: |
Methyl 1-(2-nitrophenyl)-1H-pyrazole-3-carboxylate |
CAS: |
1170945-67-1 |
Synonyms: |
methyl1-(2-nitrophenyl)-1H-pyrazole-3-carboxylate |
IUPAC Name: | methyl 1-(2-nitrophenyl)pyrazole-3-carboxylate |
Molecular Weight: | 247.21 |
Molecular Formula: | C11H9N3O4 |
Canonical SMILES: | COC(=O)C1=NN(C=C1)C2=CC=CC=C2[N+](=O)[O-] |
InChI: | InChI=1S/C11H9N3O4/c1-18-11(15)8-6-7-13(12-8)9-4-2-3-5-10(9)14(16)17/h2-7H,1H3 |
InChI Key: | VWTWYPALNCSEPL-UHFFFAOYSA-N |
Boiling Point: | 401.0±25.0 °C at 760 mmHg |
Density: | 1.4±0.1 g/cm3 |
Complexity: | 331 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 247.05930578 |
Formal Charge: | 0 |
Heavy Atom Count: | 18 |
Hydrogen Bond Acceptor Count: | 5 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 247.05930578 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 89.9 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.9 |
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