ethyl 6-chloro-4-nitropyridine-3-carboxylate

C8H7ClN2O4 — CID 133097776

IUPACethyl 6-chloro-4-nitropyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C8H7ClN2O4/c1-2-15-8(12)5-4-10-7(9)3-6(5)11(13)14/h3-4H,2H2,1H3
InChIKeyWGEYJUSNSSPERD-UHFFFAOYSA-N
MW230.61 g/mol
LogP1.82
Rot. Bonds3

About ethyl 6-chloro-4-nitropyridine-3-carboxylate

ethyl 6-chloro-4-nitropyridine-3-carboxylate (PubChem CID 133097776) has the molecular formula C8H7ClN2O4 and a molecular weight of 230.61 g/mol. Its IUPAC name is ethyl 6-chloro-4-nitropyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-4-nitropyridine-3-carboxylate
PubChem CID133097776
Molecular FormulaC8H7ClN2O4
Molecular Weight230.61 g/mol
Exact Mass230.01
IUPAC Nameethyl 6-chloro-4-nitropyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C8H7ClN2O4/c1-2-15-8(12)5-4-10-7(9)3-6(5)11(13)14/h3-4H,2H2,1H3
InChIKeyWGEYJUSNSSPERD-UHFFFAOYSA-N
XLogP1.82
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.61
LogP ≤ 51.82
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 ethyl 6-chloro-4-nitropyridine-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

Related Compounds

ethyl 5-carbonochloridoyl-2-chloropyridine-4-carboxylate
CID 163257915
ethyl 4-chloro-6-nitropyridine-3-carboxylate
CID 133097798
ethyl 5-acetyl-4-nitropyridine-2-carboxylate
CID 176632857
6-chloro-4-ethoxycarbonylpyridine-3-carboxylic acid
CID 163257477
ethyl 2-amino-5-chloro-3-nitrobenzoate
CID 151233060
ethyl 4-chloro-6-methoxy-5-nitropyridine-3-carboxylate
CID 59225794
ethyl 6-chloro-4-(methylamino)pyridine-3-carboxylate
CID 20627001
ethyl 6-chloro-4-(2-chlorophenyl)pyridine-3-carboxylate
CID 87890311
ethyl 2,5-dimethoxy-4-nitrobenzoate
CID 53419339
ethyl 4-fluoro-2-nitrobenzoate
CID 46311379
ethyl 4,5-bis(2-methoxyethoxy)-2-nitrobenzoate
CID 11186961
diethyl 6-methyl-5-nitropyridine-2,3-dicarboxylate
CID 18937855

Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-4-nitropyridine-3-carboxylate?
The IUPAC name of ethyl 6-chloro-4-nitropyridine-3-carboxylate (CID 133097776) is ethyl 6-chloro-4-nitropyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-chloro-4-nitropyridine-3-carboxylate?
The canonical SMILES for ethyl 6-chloro-4-nitropyridine-3-carboxylate is CCOC(=O)c1cnc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of ethyl 6-chloro-4-nitropyridine-3-carboxylate?
The InChIKey is WGEYJUSNSSPERD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClN2O4/c1-2-15-8(12)5-4-10-7(9)3-6(5)11(13)14/h3-4H,2H2,1H3.
What are the key properties of ethyl 6-chloro-4-nitropyridine-3-carboxylate?
ethyl 6-chloro-4-nitropyridine-3-carboxylate has a molecular weight of 230.61 g/mol, XLogP of 1.82, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-4-nitropyridine-3-carboxylate is sourced from PubChem (CID 133097776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).