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

C7H3BrF2N2O4 — CID 130069945

IUPAC5-bromo-4-(difluoromethyl)-2-nitropyridine-3-carboxylic acid
SMILESO=C(O)c1c([N+](=O)[O-])ncc(Br)c1C(F)F
InChIInChI=1S/C7H3BrF2N2O4/c8-2-1-11-6(12(15)16)4(7(13)14)3(2)5(9)10/h1,5H,(H,13,14)
InChIKeyZUPJKOIJZUQIEX-UHFFFAOYSA-N
MW297.01 g/mol
LogP2.39
Rot. Bonds3

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

5-bromo-4-(difluoromethyl)-2-nitropyridine-3-carboxylic acid (PubChem CID 130069945) has the molecular formula C7H3BrF2N2O4 and a molecular weight of 297.01 g/mol. Its IUPAC name is 5-bromo-4-(difluoromethyl)-2-nitropyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-bromo-4-(difluoromethyl)-2-nitropyridine-3-carboxylic acid
PubChem CID130069945
Molecular FormulaC7H3BrF2N2O4
Molecular Weight297.01 g/mol
Exact Mass295.92
IUPAC Name5-bromo-4-(difluoromethyl)-2-nitropyridine-3-carboxylic acid
SMILESO=C(O)c1c([N+](=O)[O-])ncc(Br)c1C(F)F
InChIInChI=1S/C7H3BrF2N2O4/c8-2-1-11-6(12(15)16)4(7(13)14)3(2)5(9)10/h1,5H,(H,13,14)
InChIKeyZUPJKOIJZUQIEX-UHFFFAOYSA-N
XLogP2.39
TPSA93.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.01
LogP ≤ 52.39
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

4-bromo-5-(difluoromethyl)-2-nitropyridine-3-carboxylic acid
CID 118844275
5-amino-3-(difluoromethyl)-2-nitropyridine-4-carboxylic acid
CID 134683272
5-bromo-4-(difluoromethyl)-2-nitropyridin-3-amine
CID 130101837
5-bromo-3-chloro-4-(difluoromethyl)-2-nitropyridine
CID 130107993
2-bromo-4-(difluoromethyl)-5-nitropyridine-3-carboxylic acid
CID 118992528
5-bromo-4-(difluoromethyl)-2-nitro-3-(trifluoromethyl)pyridine
CID 134675322
5-bromo-3-(difluoromethyl)-4-iodo-2-nitropyridine
CID 130068182
5-bromo-4-chloro-3-(difluoromethyl)-2-nitropyridine
CID 130107987
5-bromo-3-(difluoromethyl)-4-nitropyridine-2-carboxylic acid
CID 130069949
2,5-dibromo-3-(difluoromethyl)pyridine-4-carboxylic acid
CID 119004021
5-bromo-4-(difluoromethyl)-3-fluoropyridine-2-carboxylic acid
CID 130109738
4-bromo-5-(difluoromethyl)-2-nitropyridin-3-ol
CID 118828181

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(difluoromethyl)-2-nitropyridine-3-carboxylic acid?
The IUPAC name of 5-bromo-4-(difluoromethyl)-2-nitropyridine-3-carboxylic acid (CID 130069945) is 5-bromo-4-(difluoromethyl)-2-nitropyridine-3-carboxylic acid.
What is the SMILES notation for 5-bromo-4-(difluoromethyl)-2-nitropyridine-3-carboxylic acid?
The canonical SMILES for 5-bromo-4-(difluoromethyl)-2-nitropyridine-3-carboxylic acid is O=C(O)c1c([N+](=O)[O-])ncc(Br)c1C(F)F.
What is the InChIKey of 5-bromo-4-(difluoromethyl)-2-nitropyridine-3-carboxylic acid?
The InChIKey is ZUPJKOIJZUQIEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3BrF2N2O4/c8-2-1-11-6(12(15)16)4(7(13)14)3(2)5(9)10/h1,5H,(H,13,14).
What are the key properties of 5-bromo-4-(difluoromethyl)-2-nitropyridine-3-carboxylic acid?
5-bromo-4-(difluoromethyl)-2-nitropyridine-3-carboxylic acid has a molecular weight of 297.01 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(difluoromethyl)-2-nitropyridine-3-carboxylic acid is sourced from PubChem (CID 130069945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).