4-chloro-6-(difluoromethyl)-5-nitropyridine-3-carboxylic acid

C7H3ClF2N2O4 — CID 118800128

IUPAC4-chloro-6-(difluoromethyl)-5-nitropyridine-3-carboxylic acid
SMILESO=C(O)c1cnc(C(F)F)c([N+](=O)[O-])c1Cl
InChIInChI=1S/C7H3ClF2N2O4/c8-3-2(7(13)14)1-11-4(6(9)10)5(3)12(15)16/h1,6H,(H,13,14)
InChIKeyJHRQZGKXFLVUOF-UHFFFAOYSA-N
MW252.56 g/mol
LogP2.28
Rot. Bonds3

About 4-chloro-6-(difluoromethyl)-5-nitropyridine-3-carboxylic acid

4-chloro-6-(difluoromethyl)-5-nitropyridine-3-carboxylic acid (PubChem CID 118800128) has the molecular formula C7H3ClF2N2O4 and a molecular weight of 252.56 g/mol. Its IUPAC name is 4-chloro-6-(difluoromethyl)-5-nitropyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-chloro-6-(difluoromethyl)-5-nitropyridine-3-carboxylic acid
PubChem CID118800128
Molecular FormulaC7H3ClF2N2O4
Molecular Weight252.56 g/mol
Exact Mass251.97
IUPAC Name4-chloro-6-(difluoromethyl)-5-nitropyridine-3-carboxylic acid
SMILESO=C(O)c1cnc(C(F)F)c([N+](=O)[O-])c1Cl
InChIInChI=1S/C7H3ClF2N2O4/c8-3-2(7(13)14)1-11-4(6(9)10)5(3)12(15)16/h1,6H,(H,13,14)
InChIKeyJHRQZGKXFLVUOF-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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-(difluoromethyl)-4-methyl-5-nitropyridine-3-carboxylic acid
CID 118815166
5-chloro-6-(difluoromethyl)-4-nitropyridin-3-ol
CID 130072355
5-chloro-2-(difluoromethyl)-3-iodo-4-nitropyridine
CID 130073070
2-(difluoromethyl)-5-methoxy-4-nitropyridine-3-carboxylic acid
CID 118831830
methyl 6-(difluoromethyl)-5-hydroxy-4-nitropyridine-3-carboxylate
CID 133102814
2-chloro-6-(difluoromethyl)-3-nitropyridine-4-carboxylic acid
CID 119021689
4-chloro-5-(difluoromethyl)-6-fluoropyridine-3-carboxylic acid
CID 118839306
[6-(difluoromethyl)-4-fluoro-5-nitro-3-pyridinyl]methanol
CID 133104596
2-[2-(difluoromethyl)-5-methoxy-3-nitro-4-pyridinyl]acetic acid
CID 133099309
2-(difluoromethyl)-5-hydroxy-6-nitropyridine-3-carboxylic acid
CID 118826321
[5-amino-2-(difluoromethyl)-3-nitro-4-pyridinyl]methanol
CID 130106954
6-(difluoromethyl)-5-iodo-2-nitropyridine-3-carboxylic acid
CID 118848577

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-(difluoromethyl)-5-nitropyridine-3-carboxylic acid?
The IUPAC name of 4-chloro-6-(difluoromethyl)-5-nitropyridine-3-carboxylic acid (CID 118800128) is 4-chloro-6-(difluoromethyl)-5-nitropyridine-3-carboxylic acid.
What is the SMILES notation for 4-chloro-6-(difluoromethyl)-5-nitropyridine-3-carboxylic acid?
The canonical SMILES for 4-chloro-6-(difluoromethyl)-5-nitropyridine-3-carboxylic acid is O=C(O)c1cnc(C(F)F)c([N+](=O)[O-])c1Cl.
What is the InChIKey of 4-chloro-6-(difluoromethyl)-5-nitropyridine-3-carboxylic acid?
The InChIKey is JHRQZGKXFLVUOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3ClF2N2O4/c8-3-2(7(13)14)1-11-4(6(9)10)5(3)12(15)16/h1,6H,(H,13,14).
What are the key properties of 4-chloro-6-(difluoromethyl)-5-nitropyridine-3-carboxylic acid?
4-chloro-6-(difluoromethyl)-5-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 4-chloro-6-(difluoromethyl)-5-nitropyridine-3-carboxylic acid is sourced from PubChem (CID 118800128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).