2-chloro-5-nitropyridine-3-carboxylic acid;ethane

C8H9ClN2O4 — CID 142859548

IUPAC2-chloro-5-nitropyridine-3-carboxylic acid;ethane
SMILESCC.O=C(O)c1cc([N+](=O)[O-])cnc1Cl
InChIInChI=1S/C6H3ClN2O4.C2H6/c7-5-4(6(10)11)1-3(2-8-5)9(12)13;1-2/h1-2H,(H,10,11);1-2H3
InChIKeyOHONXEYXYVYCGR-UHFFFAOYSA-N
MW232.62 g/mol
LogP2.37
Rot. Bonds2

About 2-chloro-5-nitropyridine-3-carboxylic acid;ethane

2-chloro-5-nitropyridine-3-carboxylic acid;ethane (PubChem CID 142859548) has the molecular formula C8H9ClN2O4 and a molecular weight of 232.62 g/mol. Its IUPAC name is 2-chloro-5-nitropyridine-3-carboxylic acid;ethane.

Molecular Properties

Compound Name2-chloro-5-nitropyridine-3-carboxylic acid;ethane
PubChem CID142859548
Molecular FormulaC8H9ClN2O4
Molecular Weight232.62 g/mol
Exact Mass232.03
IUPAC Name2-chloro-5-nitropyridine-3-carboxylic acid;ethane
SMILESCC.O=C(O)c1cc([N+](=O)[O-])cnc1Cl
InChIInChI=1S/C6H3ClN2O4.C2H6/c7-5-4(6(10)11)1-3(2-8-5)9(12)13;1-2/h1-2H,(H,10,11);1-2H3
InChIKeyOHONXEYXYVYCGR-UHFFFAOYSA-N
XLogP2.37
TPSA93.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.62
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(2-methylpropyl)-5-nitropyridine-3-carboxamide
CID 103803211
methyl (2S)-2-[(2-chloro-5-nitropyridine-3-carbonyl)amino]propanoate
CID 103803511
2-chloro-N-[2-(methylamino)-2-oxoethyl]-5-nitropyridine-3-carboxamide
CID 103803521
N-butyl-2-chloro-N-methyl-5-nitropyridine-3-carboxamide
CID 103803326
2-chloro-N-[3-(methylamino)propyl]-5-nitropyridine-3-carboxamide
CID 114046917
2-chloro-N-methyl-5-nitro-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide
CID 103803623
2-(ethylamino)-5-nitropyridine-3-carboxylic acid
CID 82470807
ethane;5-nitro-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid
CID 143070523
methyl 2-[(2-chloro-5-nitropyridine-3-carbonyl)-methylamino]acetate
CID 114046355
2-chloro-N-[(2R)-1-hydroxybutan-2-yl]-5-nitropyridine-3-carboxamide
CID 114046633
2-chloro-N-(2-chloro-4-methylphenyl)-5-nitropyridine-3-carboxamide
CID 103817011
2-chloro-N-(2-ethyl-2-hydroxybutyl)-5-nitropyridine-3-carboxamide
CID 103803926

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-nitropyridine-3-carboxylic acid;ethane?
The IUPAC name of 2-chloro-5-nitropyridine-3-carboxylic acid;ethane (CID 142859548) is 2-chloro-5-nitropyridine-3-carboxylic acid;ethane.
What is the SMILES notation for 2-chloro-5-nitropyridine-3-carboxylic acid;ethane?
The canonical SMILES for 2-chloro-5-nitropyridine-3-carboxylic acid;ethane is CC.O=C(O)c1cc([N+](=O)[O-])cnc1Cl.
What is the InChIKey of 2-chloro-5-nitropyridine-3-carboxylic acid;ethane?
The InChIKey is OHONXEYXYVYCGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3ClN2O4.C2H6/c7-5-4(6(10)11)1-3(2-8-5)9(12)13;1-2/h1-2H,(H,10,11);1-2H3.
What are the key properties of 2-chloro-5-nitropyridine-3-carboxylic acid;ethane?
2-chloro-5-nitropyridine-3-carboxylic acid;ethane has a molecular weight of 232.62 g/mol, XLogP of 2.37, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-nitropyridine-3-carboxylic acid;ethane is sourced from PubChem (CID 142859548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).