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

C8H7ClN2O4 — CID 133097798

IUPACethyl 4-chloro-6-nitropyridine-3-carboxylate
SMILESCCOC(=O)c1cnc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C8H7ClN2O4/c1-2-15-8(12)5-4-10-7(11(13)14)3-6(5)9/h3-4H,2H2,1H3
InChIKeyVSGNIQGXFGKIQH-UHFFFAOYSA-N
MW230.61 g/mol
LogP1.82
Rot. Bonds3

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

ethyl 4-chloro-6-nitropyridine-3-carboxylate (PubChem CID 133097798) has the molecular formula C8H7ClN2O4 and a molecular weight of 230.61 g/mol. Its IUPAC name is ethyl 4-chloro-6-nitropyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-chloro-6-nitropyridine-3-carboxylate
PubChem CID133097798
Molecular FormulaC8H7ClN2O4
Molecular Weight230.61 g/mol
Exact Mass230.01
IUPAC Nameethyl 4-chloro-6-nitropyridine-3-carboxylate
SMILESCCOC(=O)c1cnc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C8H7ClN2O4/c1-2-15-8(12)5-4-10-7(11(13)14)3-6(5)9/h3-4H,2H2,1H3
InChIKeyVSGNIQGXFGKIQH-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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 6-chloro-4-nitropyridine-3-carboxylate
CID 133097776
ethyl 4-chloro-6-(difluoromethyl)pyridine-3-carboxylate
CID 133088345
ethyl 4-chloro-6-methoxy-5-nitropyridine-3-carboxylate
CID 59225794
5-chloro-4-methyl-2-nitropyridine
CID 77230639
ethyl 5-amino-3-chloro-2-nitrobenzoate
CID 171022222
ethyl 6-chloro-5-nitro-4-prop-1-en-2-ylpyridine-3-carboxylate
CID 163367194
diethyl 4,5-dichlorobenzene-1,2-dicarboxylate
CID 10517655
ethyl 2-(4-bromo-6-nitro-3-pyridinyl)acetate
CID 133097965
ethyl 2-chloro-4-(2-methylpropoxy)-5-nitrobenzoate
CID 112756911
ethyl 5-carbonochloridoyl-2-chloropyridine-4-carboxylate
CID 163257915
ethyl 2-chloro-4,5-dimethylbenzoate
CID 82550536
ethyl 5-acetyl-4-nitropyridine-2-carboxylate
CID 176632857

Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-6-nitropyridine-3-carboxylate?
The IUPAC name of ethyl 4-chloro-6-nitropyridine-3-carboxylate (CID 133097798) is ethyl 4-chloro-6-nitropyridine-3-carboxylate.
What is the SMILES notation for ethyl 4-chloro-6-nitropyridine-3-carboxylate?
The canonical SMILES for ethyl 4-chloro-6-nitropyridine-3-carboxylate is CCOC(=O)c1cnc([N+](=O)[O-])cc1Cl.
What is the InChIKey of ethyl 4-chloro-6-nitropyridine-3-carboxylate?
The InChIKey is VSGNIQGXFGKIQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClN2O4/c1-2-15-8(12)5-4-10-7(11(13)14)3-6(5)9/h3-4H,2H2,1H3.
What are the key properties of ethyl 4-chloro-6-nitropyridine-3-carboxylate?
ethyl 4-chloro-6-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 4-chloro-6-nitropyridine-3-carboxylate is sourced from PubChem (CID 133097798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).