3-bromo-4-(2,6-dimethyl-4-oxo-1-pyridinyl)benzoic acid

C14H12BrNO3 — CID 79884941

IUPAC3-bromo-4-(2,6-dimethyl-4-oxo-1-pyridinyl)benzoic acid
SMILESCc1cc(=O)cc(C)n1-c1ccc(C(=O)O)cc1Br
InChIInChI=1S/C14H12BrNO3/c1-8-5-11(17)6-9(2)16(8)13-4-3-10(14(18)19)7-12(13)15/h3-7H,1-2H3,(H,18,19)
InChIKeyLLMMTSHCUGSACU-UHFFFAOYSA-N
MW322.16 g/mol
LogP2.92
Rot. Bonds2

About 3-bromo-4-(2,6-dimethyl-4-oxo-1-pyridinyl)benzoic acid

3-bromo-4-(2,6-dimethyl-4-oxo-1-pyridinyl)benzoic acid (PubChem CID 79884941) has the molecular formula C14H12BrNO3 and a molecular weight of 322.16 g/mol. Its IUPAC name is 3-bromo-4-(2,6-dimethyl-4-oxo-1-pyridinyl)benzoic acid.

Molecular Properties

Compound Name3-bromo-4-(2,6-dimethyl-4-oxo-1-pyridinyl)benzoic acid
PubChem CID79884941
Molecular FormulaC14H12BrNO3
Molecular Weight322.16 g/mol
Exact Mass321.00
IUPAC Name3-bromo-4-(2,6-dimethyl-4-oxo-1-pyridinyl)benzoic acid
SMILESCc1cc(=O)cc(C)n1-c1ccc(C(=O)O)cc1Br
InChIInChI=1S/C14H12BrNO3/c1-8-5-11(17)6-9(2)16(8)13-4-3-10(14(18)19)7-12(13)15/h3-7H,1-2H3,(H,18,19)
InChIKeyLLMMTSHCUGSACU-UHFFFAOYSA-N
XLogP2.92
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.16
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(Dimethylamino)benzoic acid
CID 12092
Benzoic acid, 4-(diethylamino)-
CID 79480
4-Amino-3-bromobenzoic acid
CID 238935
4-(5-Hydroxy-2-methyl-4-oxo-1-pyridinyl)benzoic acid
CID 130424057
4-[(4-Bromobenzyl)amino]benzoic acid
CID 834058
Benzoic acid, p-(bis(2-bromoethyl)amino)-
CID 16283
4-[(3-Bromobenzyl)amino]benzoic acid
CID 834064
4-[(4-Bromophenyl)Amino]Benzoic Acid
CID 62230856
4-(3-Bromobenzamido)benzoic acid
CID 787884
4-(4-Bromobenzamido)benzoic acid
CID 754316
4-[(5,5-Dimethyl-3-oxocyclohex-1-en-1-yl)amino]benzoic acid
CID 749385
4-(Dibutylamino)benzoic acid
CID 296063

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(2,6-dimethyl-4-oxo-1-pyridinyl)benzoic acid?
The IUPAC name of 3-bromo-4-(2,6-dimethyl-4-oxo-1-pyridinyl)benzoic acid (CID 79884941) is 3-bromo-4-(2,6-dimethyl-4-oxo-1-pyridinyl)benzoic acid.
What is the SMILES notation for 3-bromo-4-(2,6-dimethyl-4-oxo-1-pyridinyl)benzoic acid?
The canonical SMILES for 3-bromo-4-(2,6-dimethyl-4-oxo-1-pyridinyl)benzoic acid is Cc1cc(=O)cc(C)n1-c1ccc(C(=O)O)cc1Br.
What is the InChIKey of 3-bromo-4-(2,6-dimethyl-4-oxo-1-pyridinyl)benzoic acid?
The InChIKey is LLMMTSHCUGSACU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO3/c1-8-5-11(17)6-9(2)16(8)13-4-3-10(14(18)19)7-12(13)15/h3-7H,1-2H3,(H,18,19).
What are the key properties of 3-bromo-4-(2,6-dimethyl-4-oxo-1-pyridinyl)benzoic acid?
3-bromo-4-(2,6-dimethyl-4-oxo-1-pyridinyl)benzoic acid has a molecular weight of 322.16 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(2,6-dimethyl-4-oxo-1-pyridinyl)benzoic acid is sourced from PubChem (CID 79884941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).