2-chloro-3-nitropyridine-4-carboxylic acid;nitrous acid

C6H4ClN3O6 — CID 175487239

IUPAC2-chloro-3-nitropyridine-4-carboxylic acid;nitrous acid
SMILESO=C(O)c1ccnc(Cl)c1[N+](=O)[O-].O=NO
InChIInChI=1S/C6H3ClN2O4.HNO2/c7-5-4(9(12)13)3(6(10)11)1-2-8-5;2-1-3/h1-2H,(H,10,11);(H,2,3)
InChIKeyRBMJJDYVJOXTDN-UHFFFAOYSA-N
MW249.57 g/mol
LogP1.48
Rot. Bonds2

About 2-chloro-3-nitropyridine-4-carboxylic acid;nitrous acid

2-chloro-3-nitropyridine-4-carboxylic acid;nitrous acid (PubChem CID 175487239) has the molecular formula C6H4ClN3O6 and a molecular weight of 249.57 g/mol. Its IUPAC name is 2-chloro-3-nitropyridine-4-carboxylic acid;nitrous acid.

Molecular Properties

Compound Name2-chloro-3-nitropyridine-4-carboxylic acid;nitrous acid
PubChem CID175487239
Molecular FormulaC6H4ClN3O6
Molecular Weight249.57 g/mol
Exact Mass248.98
IUPAC Name2-chloro-3-nitropyridine-4-carboxylic acid;nitrous acid
SMILESO=C(O)c1ccnc(Cl)c1[N+](=O)[O-].O=NO
InChIInChI=1S/C6H3ClN2O4.HNO2/c7-5-4(9(12)13)3(6(10)11)1-2-8-5;2-1-3/h1-2H,(H,10,11);(H,2,3)
InChIKeyRBMJJDYVJOXTDN-UHFFFAOYSA-N
XLogP1.48
TPSA142.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.57
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

2-chloro-N',N'-dimethyl-3-nitropyridine-4-carbohydrazide
CID 83014753
(2S)-2-[(2-chloro-3-nitropyridine-4-carbonyl)amino]-3-hydroxypropanoic acid
CID 114036572
2-chloro-3-nitro-N-pyridazin-3-ylpyridine-4-carboxamide
CID 115683157
2-chloro-N-morpholin-4-yl-3-nitropyridine-4-carboxamide
CID 83013710
2-chloro-N-methyl-3-nitro-N-pyridin-4-ylpyridine-4-carboxamide
CID 106934906
2-chloro-3-nitro-N,N-bis(prop-2-enyl)pyridine-4-carboxamide
CID 64857246
2-chloro-N-(3,3-dimethylbutan-2-yl)-3-nitropyridine-4-carboxamide
CID 113242404
(2-chloro-3-nitro-4-pyridinyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 107300640
2-chloro-N-cycloheptyl-N-methyl-3-nitropyridine-4-carboxamide
CID 64856669
2-chloro-N-[(4-hydroxyphenyl)methyl]-3-nitropyridine-4-carboxamide
CID 115735377
2-chloro-N-[2-(1H-imidazol-2-yl)ethyl]-3-nitropyridine-4-carboxamide
CID 115668438
2-chloro-N-[(1-methylcyclopropyl)methyl]-3-nitropyridine-4-carboxamide
CID 113248375

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-nitropyridine-4-carboxylic acid;nitrous acid?
The IUPAC name of 2-chloro-3-nitropyridine-4-carboxylic acid;nitrous acid (CID 175487239) is 2-chloro-3-nitropyridine-4-carboxylic acid;nitrous acid.
What is the SMILES notation for 2-chloro-3-nitropyridine-4-carboxylic acid;nitrous acid?
The canonical SMILES for 2-chloro-3-nitropyridine-4-carboxylic acid;nitrous acid is O=C(O)c1ccnc(Cl)c1[N+](=O)[O-].O=NO.
What is the InChIKey of 2-chloro-3-nitropyridine-4-carboxylic acid;nitrous acid?
The InChIKey is RBMJJDYVJOXTDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3ClN2O4.HNO2/c7-5-4(9(12)13)3(6(10)11)1-2-8-5;2-1-3/h1-2H,(H,10,11);(H,2,3).
What are the key properties of 2-chloro-3-nitropyridine-4-carboxylic acid;nitrous acid?
2-chloro-3-nitropyridine-4-carboxylic acid;nitrous acid has a molecular weight of 249.57 g/mol, XLogP of 1.48, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-nitropyridine-4-carboxylic acid;nitrous acid is sourced from PubChem (CID 175487239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).