4-(5-bromo-2-methylbenzoyl)-1-methylpyrrole-2-carboxylic acid

C14H12BrNO3 — CID 65306190

IUPAC4-(5-bromo-2-methylbenzoyl)-1-methylpyrrole-2-carboxylic acid
SMILESCc1ccc(Br)cc1C(=O)c1cc(C(=O)O)n(C)c1
InChIInChI=1S/C14H12BrNO3/c1-8-3-4-10(15)6-11(8)13(17)9-5-12(14(18)19)16(2)7-9/h3-7H,1-2H3,(H,18,19)
InChIKeySVKAQVFYXXGTBY-UHFFFAOYSA-N
MW322.16 g/mol
LogP3.03
Rot. Bonds3

About 4-(5-bromo-2-methylbenzoyl)-1-methylpyrrole-2-carboxylic acid

4-(5-bromo-2-methylbenzoyl)-1-methylpyrrole-2-carboxylic acid (PubChem CID 65306190) has the molecular formula C14H12BrNO3 and a molecular weight of 322.16 g/mol. Its IUPAC name is 4-(5-bromo-2-methylbenzoyl)-1-methylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-(5-bromo-2-methylbenzoyl)-1-methylpyrrole-2-carboxylic acid
PubChem CID65306190
Molecular FormulaC14H12BrNO3
Molecular Weight322.16 g/mol
Exact Mass321.00
IUPAC Name4-(5-bromo-2-methylbenzoyl)-1-methylpyrrole-2-carboxylic acid
SMILESCc1ccc(Br)cc1C(=O)c1cc(C(=O)O)n(C)c1
InChIInChI=1S/C14H12BrNO3/c1-8-3-4-10(15)6-11(8)13(17)9-5-12(14(18)19)16(2)7-9/h3-7H,1-2H3,(H,18,19)
InChIKeySVKAQVFYXXGTBY-UHFFFAOYSA-N
XLogP3.03
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.16
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(5-bromo-2-methylphenyl)-(1-methylpyrazol-4-yl)methanone
CID 114963954
4-(3-fluoro-4-methylbenzoyl)-1-methylpyrrole-2-carboxylic acid
CID 43340358
4-(2-methoxy-5-methylbenzoyl)-1-methylpyrrole-2-carboxylic acid
CID 62505239
1-methyl-4-(3-methylbenzoyl)pyrrole-2-carboxylic acid
CID 43340362
1-methyl-4-(3,4,5-trifluorobenzoyl)pyrrole-2-carboxylic acid
CID 63187503
(5-bromo-2-methylphenyl)-(4-tert-butylphenyl)methanone
CID 65306382
4-acetyl-1-methylpyrrole-2-carboxylic acid
CID 2764240
(5-bromo-2-methylphenyl)-(4-ethylphenyl)methanone
CID 65306723
4-(2,6-dimethoxybenzoyl)-1-methylpyrrole-2-carboxylic acid
CID 43162043
4-(3,5-dichlorobenzoyl)-1-methylpyrrole-2-carboxylic acid
CID 43340367
(5-bromo-2-methylphenyl)-(3,4-diethylphenyl)methanone
CID 115481807
4-methoxycarbonyl-1-methylpyrrole-2-carboxylic acid
CID 171713576

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-2-methylbenzoyl)-1-methylpyrrole-2-carboxylic acid?
The IUPAC name of 4-(5-bromo-2-methylbenzoyl)-1-methylpyrrole-2-carboxylic acid (CID 65306190) is 4-(5-bromo-2-methylbenzoyl)-1-methylpyrrole-2-carboxylic acid.
What is the SMILES notation for 4-(5-bromo-2-methylbenzoyl)-1-methylpyrrole-2-carboxylic acid?
The canonical SMILES for 4-(5-bromo-2-methylbenzoyl)-1-methylpyrrole-2-carboxylic acid is Cc1ccc(Br)cc1C(=O)c1cc(C(=O)O)n(C)c1.
What is the InChIKey of 4-(5-bromo-2-methylbenzoyl)-1-methylpyrrole-2-carboxylic acid?
The InChIKey is SVKAQVFYXXGTBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO3/c1-8-3-4-10(15)6-11(8)13(17)9-5-12(14(18)19)16(2)7-9/h3-7H,1-2H3,(H,18,19).
What are the key properties of 4-(5-bromo-2-methylbenzoyl)-1-methylpyrrole-2-carboxylic acid?
4-(5-bromo-2-methylbenzoyl)-1-methylpyrrole-2-carboxylic acid has a molecular weight of 322.16 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-2-methylbenzoyl)-1-methylpyrrole-2-carboxylic acid is sourced from PubChem (CID 65306190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).