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

C7H3ClF2N2O4 — CID 130074851

IUPAC6-chloro-4-(difluoromethyl)-2-nitropyridine-3-carboxylic acid
SMILESO=C(O)c1c(C(F)F)cc(Cl)nc1[N+](=O)[O-]
InChIInChI=1S/C7H3ClF2N2O4/c8-3-1-2(5(9)10)4(7(13)14)6(11-3)12(15)16/h1,5H,(H,13,14)
InChIKeyVTTSTIZCJGCABM-UHFFFAOYSA-N
MW252.56 g/mol
LogP2.28
Rot. Bonds3

About 6-chloro-4-(difluoromethyl)-2-nitropyridine-3-carboxylic acid

6-chloro-4-(difluoromethyl)-2-nitropyridine-3-carboxylic acid (PubChem CID 130074851) has the molecular formula C7H3ClF2N2O4 and a molecular weight of 252.56 g/mol. Its IUPAC name is 6-chloro-4-(difluoromethyl)-2-nitropyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-4-(difluoromethyl)-2-nitropyridine-3-carboxylic acid
PubChem CID130074851
Molecular FormulaC7H3ClF2N2O4
Molecular Weight252.56 g/mol
Exact Mass251.97
IUPAC Name6-chloro-4-(difluoromethyl)-2-nitropyridine-3-carboxylic acid
SMILESO=C(O)c1c(C(F)F)cc(Cl)nc1[N+](=O)[O-]
InChIInChI=1S/C7H3ClF2N2O4/c8-3-1-2(5(9)10)4(7(13)14)6(11-3)12(15)16/h1,5H,(H,13,14)
InChIKeyVTTSTIZCJGCABM-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

ethyl 6-chloro-4-(difluoromethyl)-2-nitropyridine-3-carboxylate
CID 134684758
6-chloro-4-(difluoromethyl)-2-methylpyridine-3-carboxylic acid
CID 130074368
4-(difluoromethyl)-2-fluoro-6-nitropyridine-3-carboxylic acid
CID 118823903
4-bromo-5-(difluoromethyl)-2-nitropyridine-3-carboxylic acid
CID 118844275
3-(difluoromethyl)-5-fluoro-6-nitropyridine-2-carboxylic acid
CID 130081519
6-chloro-3-(difluoromethyl)-4-iodo-2-nitropyridine
CID 130073042
6-bromo-5-(difluoromethyl)-2-nitropyridine-3-carboxylic acid
CID 119018210
[6-chloro-4-(difluoromethyl)-3-nitro-2-pyridinyl]methanol
CID 130074775
5-chloro-3-(difluoromethyl)-6-nitropyridine-2-carbonyl chloride
CID 134670979
2-chloro-6-(difluoromethyl)-4-nitropyridine-3-carboxylic acid
CID 119021392
2-chloro-4-(difluoromethyl)-6-methylpyridine-3-carboxylic acid
CID 118996276
6-chloro-4-(chloromethyl)-2-(difluoromethyl)pyridine-3-carboxylic acid
CID 130075642

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-(difluoromethyl)-2-nitropyridine-3-carboxylic acid?
The IUPAC name of 6-chloro-4-(difluoromethyl)-2-nitropyridine-3-carboxylic acid (CID 130074851) is 6-chloro-4-(difluoromethyl)-2-nitropyridine-3-carboxylic acid.
What is the SMILES notation for 6-chloro-4-(difluoromethyl)-2-nitropyridine-3-carboxylic acid?
The canonical SMILES for 6-chloro-4-(difluoromethyl)-2-nitropyridine-3-carboxylic acid is O=C(O)c1c(C(F)F)cc(Cl)nc1[N+](=O)[O-].
What is the InChIKey of 6-chloro-4-(difluoromethyl)-2-nitropyridine-3-carboxylic acid?
The InChIKey is VTTSTIZCJGCABM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3ClF2N2O4/c8-3-1-2(5(9)10)4(7(13)14)6(11-3)12(15)16/h1,5H,(H,13,14).
What are the key properties of 6-chloro-4-(difluoromethyl)-2-nitropyridine-3-carboxylic acid?
6-chloro-4-(difluoromethyl)-2-nitropyridine-3-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 6-chloro-4-(difluoromethyl)-2-nitropyridine-3-carboxylic acid is sourced from PubChem (CID 130074851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).