2-chloro-3-(difluoromethyl)-5-nitropyridine-4-carboxylic acid

C7H3ClF2N2O4 — CID 119025116

IUPAC2-chloro-3-(difluoromethyl)-5-nitropyridine-4-carboxylic acid
SMILESO=C(O)c1c([N+](=O)[O-])cnc(Cl)c1C(F)F
InChIInChI=1S/C7H3ClF2N2O4/c8-5-4(6(9)10)3(7(13)14)2(1-11-5)12(15)16/h1,6H,(H,13,14)
InChIKeyAPIRBGBEOHMIGU-UHFFFAOYSA-N
MW252.56 g/mol
LogP2.28
Rot. Bonds3

About 2-chloro-3-(difluoromethyl)-5-nitropyridine-4-carboxylic acid

2-chloro-3-(difluoromethyl)-5-nitropyridine-4-carboxylic acid (PubChem CID 119025116) has the molecular formula C7H3ClF2N2O4 and a molecular weight of 252.56 g/mol. Its IUPAC name is 2-chloro-3-(difluoromethyl)-5-nitropyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-chloro-3-(difluoromethyl)-5-nitropyridine-4-carboxylic acid
PubChem CID119025116
Molecular FormulaC7H3ClF2N2O4
Molecular Weight252.56 g/mol
Exact Mass251.97
IUPAC Name2-chloro-3-(difluoromethyl)-5-nitropyridine-4-carboxylic acid
SMILESO=C(O)c1c([N+](=O)[O-])cnc(Cl)c1C(F)F
InChIInChI=1S/C7H3ClF2N2O4/c8-5-4(6(9)10)3(7(13)14)2(1-11-5)12(15)16/h1,6H,(H,13,14)
InChIKeyAPIRBGBEOHMIGU-UHFFFAOYSA-N
XLogP2.28
TPSA93.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.56
LogP ≤ 52.28
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-bromo-4-(difluoromethyl)-5-nitropyridine-3-carboxylic acid
CID 118992528
5-amino-3-(difluoromethyl)-2-nitropyridine-4-carboxylic acid
CID 134683272
3-(difluoromethyl)-4-methyl-5-nitropyridine-2-carboxylic acid
CID 130088338
2-chloro-6-(difluoromethyl)-4-nitropyridine-3-carboxylic acid
CID 119021392
5-bromo-4-(difluoromethyl)-2-nitropyridine-3-carboxylic acid
CID 130069945
4-(difluoromethyl)-3-methoxy-5-nitropyridine-2-carboxylic acid
CID 118806375
3-amino-2-(difluoromethyl)-5-nitropyridine-4-carbonyl chloride
CID 134663914
2-chloro-3-(difluoromethyl)-4-nitro-5-(trifluoromethyl)pyridine
CID 119004595
2-[3-cyano-4-(difluoromethyl)-5-nitro-2-pyridinyl]acetic acid
CID 134672480
3-chloro-4-(difluoromethyl)-2-methoxy-5-nitropyridine
CID 134686343
methyl 2-[4-chloro-3-(difluoromethyl)-5-nitro-2-pyridinyl]acetate
CID 134684486
methyl 4-chloro-2-(difluoromethyl)-5-nitropyridine-3-carboxylate
CID 134674210

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-(difluoromethyl)-5-nitropyridine-4-carboxylic acid?
The IUPAC name of 2-chloro-3-(difluoromethyl)-5-nitropyridine-4-carboxylic acid (CID 119025116) is 2-chloro-3-(difluoromethyl)-5-nitropyridine-4-carboxylic acid.
What is the SMILES notation for 2-chloro-3-(difluoromethyl)-5-nitropyridine-4-carboxylic acid?
The canonical SMILES for 2-chloro-3-(difluoromethyl)-5-nitropyridine-4-carboxylic acid is O=C(O)c1c([N+](=O)[O-])cnc(Cl)c1C(F)F.
What is the InChIKey of 2-chloro-3-(difluoromethyl)-5-nitropyridine-4-carboxylic acid?
The InChIKey is APIRBGBEOHMIGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3ClF2N2O4/c8-5-4(6(9)10)3(7(13)14)2(1-11-5)12(15)16/h1,6H,(H,13,14).
What are the key properties of 2-chloro-3-(difluoromethyl)-5-nitropyridine-4-carboxylic acid?
2-chloro-3-(difluoromethyl)-5-nitropyridine-4-carboxylic acid has a molecular weight of 252.56 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-(difluoromethyl)-5-nitropyridine-4-carboxylic acid is sourced from PubChem (CID 119025116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).