6-bromo-1-[(2,4-dimethylphenyl)methyl]-4-oxoquinoline-3-carboxylic acid

C19H16BrNO3 — CID 94674245

IUPAC6-bromo-1-[(2,4-dimethylphenyl)methyl]-4-oxoquinoline-3-carboxylic acid
SMILESCc1ccc(Cn2cc(C(=O)O)c(=O)c3cc(Br)ccc32)c(C)c1
InChIInChI=1S/C19H16BrNO3/c1-11-3-4-13(12(2)7-11)9-21-10-16(19(23)24)18(22)15-8-14(20)5-6-17(15)21/h3-8,10H,9H2,1-2H3,(H,23,24)
InChIKeyXYCINEXGKGYBKE-UHFFFAOYSA-N
MW386.25 g/mol
LogP4.13
Rot. Bonds3

About 6-bromo-1-[(2,4-dimethylphenyl)methyl]-4-oxoquinoline-3-carboxylic acid

6-bromo-1-[(2,4-dimethylphenyl)methyl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 94674245) has the molecular formula C19H16BrNO3 and a molecular weight of 386.25 g/mol. Its IUPAC name is 6-bromo-1-[(2,4-dimethylphenyl)methyl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-bromo-1-[(2,4-dimethylphenyl)methyl]-4-oxoquinoline-3-carboxylic acid
PubChem CID94674245
Molecular FormulaC19H16BrNO3
Molecular Weight386.25 g/mol
Exact Mass385.03
IUPAC Name6-bromo-1-[(2,4-dimethylphenyl)methyl]-4-oxoquinoline-3-carboxylic acid
SMILESCc1ccc(Cn2cc(C(=O)O)c(=O)c3cc(Br)ccc32)c(C)c1
InChIInChI=1S/C19H16BrNO3/c1-11-3-4-13(12(2)7-11)9-21-10-16(19(23)24)18(22)15-8-14(20)5-6-17(15)21/h3-8,10H,9H2,1-2H3,(H,23,24)
InChIKeyXYCINEXGKGYBKE-UHFFFAOYSA-N
XLogP4.13
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.25
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 6-bromo-1-[(2,4-dimethylphenyl)methyl]-4-oxoquinoline-3-carboxylate
CID 94674276
6-bromo-1-[(4-fluorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid
CID 94674258
7-bromo-1-ethyl-4-oxoquinoline-3-carboxylic acid
CID 50877261
1-[5-bromo-1-[(4-methylphenyl)methyl]indol-3-yl]ethanone
CID 83526142
1-ethyl-5-methylindole-3-carboxylic acid
CID 52911028
1-[(4-fluoro-2-methylphenyl)methyl]indole-3-carboxylic acid
CID 114346298
ethyl 1-[(1-bromonaphthalen-2-yl)methyl]-6-methyl-4-oxoquinoline-3-carboxylate
CID 138970467
7-bromo-4-oxo-1-propylquinoline-3-carboxylic acid
CID 123972127
6,7-difluoro-1-[(4-methylphenyl)methyl]-4-oxoquinoline-3-carboxylic acid
CID 56771935
7-bromo-1-[(2,6-difluorophenyl)methyl]-6-methyl-4-oxoquinoline-3-carboxylic acid
CID 23505912
3-(5-bromo-3-methylindol-1-yl)propanoic acid
CID 82502249
2-(3-acetyl-5-bromoindol-1-yl)acetic acid
CID 83948120

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-[(2,4-dimethylphenyl)methyl]-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 6-bromo-1-[(2,4-dimethylphenyl)methyl]-4-oxoquinoline-3-carboxylic acid (CID 94674245) is 6-bromo-1-[(2,4-dimethylphenyl)methyl]-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 6-bromo-1-[(2,4-dimethylphenyl)methyl]-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 6-bromo-1-[(2,4-dimethylphenyl)methyl]-4-oxoquinoline-3-carboxylic acid is Cc1ccc(Cn2cc(C(=O)O)c(=O)c3cc(Br)ccc32)c(C)c1.
What is the InChIKey of 6-bromo-1-[(2,4-dimethylphenyl)methyl]-4-oxoquinoline-3-carboxylic acid?
The InChIKey is XYCINEXGKGYBKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrNO3/c1-11-3-4-13(12(2)7-11)9-21-10-16(19(23)24)18(22)15-8-14(20)5-6-17(15)21/h3-8,10H,9H2,1-2H3,(H,23,24).
What are the key properties of 6-bromo-1-[(2,4-dimethylphenyl)methyl]-4-oxoquinoline-3-carboxylic acid?
6-bromo-1-[(2,4-dimethylphenyl)methyl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 386.25 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-[(2,4-dimethylphenyl)methyl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 94674245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).