4-[(4-bromo-2-chlorophenyl)methyl]-5,6-dichloropyridine-3-carboxylic acid

C13H7BrCl3NO2 — CID 59636559

IUPAC4-[(4-bromo-2-chlorophenyl)methyl]-5,6-dichloropyridine-3-carboxylic acid
SMILESO=C(O)c1cnc(Cl)c(Cl)c1Cc1ccc(Br)cc1Cl
InChIInChI=1S/C13H7BrCl3NO2/c14-7-2-1-6(10(15)4-7)3-8-9(13(19)20)5-18-12(17)11(8)16/h1-2,4-5H,3H2,(H,19,20)
InChIKeyAWCRPVJYKUBYKV-UHFFFAOYSA-N
MW395.47 g/mol
LogP5.09
Rot. Bonds3

About 4-[(4-bromo-2-chlorophenyl)methyl]-5,6-dichloropyridine-3-carboxylic acid

4-[(4-bromo-2-chlorophenyl)methyl]-5,6-dichloropyridine-3-carboxylic acid (PubChem CID 59636559) has the molecular formula C13H7BrCl3NO2 and a molecular weight of 395.47 g/mol. Its IUPAC name is 4-[(4-bromo-2-chlorophenyl)methyl]-5,6-dichloropyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-[(4-bromo-2-chlorophenyl)methyl]-5,6-dichloropyridine-3-carboxylic acid
PubChem CID59636559
Molecular FormulaC13H7BrCl3NO2
Molecular Weight395.47 g/mol
Exact Mass392.87
IUPAC Name4-[(4-bromo-2-chlorophenyl)methyl]-5,6-dichloropyridine-3-carboxylic acid
SMILESO=C(O)c1cnc(Cl)c(Cl)c1Cc1ccc(Br)cc1Cl
InChIInChI=1S/C13H7BrCl3NO2/c14-7-2-1-6(10(15)4-7)3-8-9(13(19)20)5-18-12(17)11(8)16/h1-2,4-5H,3H2,(H,19,20)
InChIKeyAWCRPVJYKUBYKV-UHFFFAOYSA-N
XLogP5.09
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.47
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

4-[(4-bromo-2-chlorophenyl)methyl]-6-chloropyridine-3-carboxylic acid
CID 59636599
2-amino-5-[(4-bromo-2-chlorophenyl)methoxy]benzoic acid
CID 107077061
4-amino-2-[(2,4-dichlorophenyl)methyl]pyrimidine-5-carboxylic acid
CID 116640812
6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-(2-methylsulfonylethyl)benzimidazole-5-carboxylic acid
CID 58324337
5-(4-bromophenyl)-2-chloropyridine-3-carboxylic acid
CID 117222130
2-[(4-bromo-2-chlorophenyl)methylsulfanyl]benzoic acid
CID 113470923
2-[(2-chloro-4-fluorophenyl)methyl]-4-methylpyrimidine-5-carboxylic acid
CID 63038273
2-(4-bromo-2-chlorophenyl)-1-(3,5-dibromo-2-pyridinyl)ethanone
CID 113471210
5-bromo-2-(carboxymethyl)benzoic acid
CID 10634987
4,6-dichloro-5-ethylpyridine-3-carboxylic acid
CID 118412182
5-[(4-bromo-2-chlorophenyl)methyl]-1,3-thiazol-2-amine
CID 16778529
1-(3-bromo-2-chlorophenyl)-2-(4-bromo-2-chlorophenyl)ethanone
CID 115802017

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-2-chlorophenyl)methyl]-5,6-dichloropyridine-3-carboxylic acid?
The IUPAC name of 4-[(4-bromo-2-chlorophenyl)methyl]-5,6-dichloropyridine-3-carboxylic acid (CID 59636559) is 4-[(4-bromo-2-chlorophenyl)methyl]-5,6-dichloropyridine-3-carboxylic acid.
What is the SMILES notation for 4-[(4-bromo-2-chlorophenyl)methyl]-5,6-dichloropyridine-3-carboxylic acid?
The canonical SMILES for 4-[(4-bromo-2-chlorophenyl)methyl]-5,6-dichloropyridine-3-carboxylic acid is O=C(O)c1cnc(Cl)c(Cl)c1Cc1ccc(Br)cc1Cl.
What is the InChIKey of 4-[(4-bromo-2-chlorophenyl)methyl]-5,6-dichloropyridine-3-carboxylic acid?
The InChIKey is AWCRPVJYKUBYKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrCl3NO2/c14-7-2-1-6(10(15)4-7)3-8-9(13(19)20)5-18-12(17)11(8)16/h1-2,4-5H,3H2,(H,19,20).
What are the key properties of 4-[(4-bromo-2-chlorophenyl)methyl]-5,6-dichloropyridine-3-carboxylic acid?
4-[(4-bromo-2-chlorophenyl)methyl]-5,6-dichloropyridine-3-carboxylic acid has a molecular weight of 395.47 g/mol, XLogP of 5.09, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-2-chlorophenyl)methyl]-5,6-dichloropyridine-3-carboxylic acid is sourced from PubChem (CID 59636559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).