(3-nitrophenyl)methyl 2-chloropyridine-3-carboxylate

C13H9ClN2O4 — CID 2424312

IUPAC(3-nitrophenyl)methyl 2-chloropyridine-3-carboxylate
SMILESO=C(OCc1cccc([N+](=O)[O-])c1)c1cccnc1Cl
InChIInChI=1S/C13H9ClN2O4/c14-12-11(5-2-6-15-12)13(17)20-8-9-3-1-4-10(7-9)16(18)19/h1-7H,8H2
InChIKeyKXMKFSVIJUWWSF-UHFFFAOYSA-N
MW292.68 g/mol
LogP3.00
Rot. Bonds4

About (3-nitrophenyl)methyl 2-chloropyridine-3-carboxylate

(3-nitrophenyl)methyl 2-chloropyridine-3-carboxylate (PubChem CID 2424312) has the molecular formula C13H9ClN2O4 and a molecular weight of 292.68 g/mol. Its IUPAC name is (3-nitrophenyl)methyl 2-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name(3-nitrophenyl)methyl 2-chloropyridine-3-carboxylate
PubChem CID2424312
Molecular FormulaC13H9ClN2O4
Molecular Weight292.68 g/mol
Exact Mass292.03
IUPAC Name(3-nitrophenyl)methyl 2-chloropyridine-3-carboxylate
SMILESO=C(OCc1cccc([N+](=O)[O-])c1)c1cccnc1Cl
InChIInChI=1S/C13H9ClN2O4/c14-12-11(5-2-6-15-12)13(17)20-8-9-3-1-4-10(7-9)16(18)19/h1-7H,8H2
InChIKeyKXMKFSVIJUWWSF-UHFFFAOYSA-N
XLogP3.00
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.68
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3-nitrophenyl)methyl 2-chloropyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3-nitrophenyl)methyl 2-chloropyridine-3-carboxylate?
The IUPAC name of (3-nitrophenyl)methyl 2-chloropyridine-3-carboxylate (CID 2424312) is (3-nitrophenyl)methyl 2-chloropyridine-3-carboxylate.
What is the SMILES notation for (3-nitrophenyl)methyl 2-chloropyridine-3-carboxylate?
The canonical SMILES for (3-nitrophenyl)methyl 2-chloropyridine-3-carboxylate is O=C(OCc1cccc([N+](=O)[O-])c1)c1cccnc1Cl.
What is the InChIKey of (3-nitrophenyl)methyl 2-chloropyridine-3-carboxylate?
The InChIKey is KXMKFSVIJUWWSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN2O4/c14-12-11(5-2-6-15-12)13(17)20-8-9-3-1-4-10(7-9)16(18)19/h1-7H,8H2.
What are the key properties of (3-nitrophenyl)methyl 2-chloropyridine-3-carboxylate?
(3-nitrophenyl)methyl 2-chloropyridine-3-carboxylate has a molecular weight of 292.68 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-nitrophenyl)methyl 2-chloropyridine-3-carboxylate is sourced from PubChem (CID 2424312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).