2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)benzoic acid

C15H15NO3 — CID 139827312

IUPAC2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)benzoic acid
SMILESCC(=O)c1c(C)[nH]c(-c2ccccc2C(=O)O)c1C
InChIInChI=1S/C15H15NO3/c1-8-13(10(3)17)9(2)16-14(8)11-6-4-5-7-12(11)15(18)19/h4-7,16H,1-3H3,(H,18,19)
InChIKeyQUKYPTFLJVYVDW-UHFFFAOYSA-N
MW257.29 g/mol
LogP3.20
Rot. Bonds3

About 2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)benzoic acid

2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)benzoic acid (PubChem CID 139827312) has the molecular formula C15H15NO3 and a molecular weight of 257.29 g/mol. Its IUPAC name is 2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)benzoic acid.

Molecular Properties

Compound Name2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)benzoic acid
PubChem CID139827312
Molecular FormulaC15H15NO3
Molecular Weight257.29 g/mol
Exact Mass257.11
IUPAC Name2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)benzoic acid
SMILESCC(=O)c1c(C)[nH]c(-c2ccccc2C(=O)O)c1C
InChIInChI=1S/C15H15NO3/c1-8-13(10(3)17)9(2)16-14(8)11-6-4-5-7-12(11)15(18)19/h4-7,16H,1-3H3,(H,18,19)
InChIKeyQUKYPTFLJVYVDW-UHFFFAOYSA-N
XLogP3.20
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2,4-dimethyl-5-(5-methyl-2-phenyl-1,3-thiazol-4-yl)-1H-pyrrol-3-yl]ethanone
CID 9398584
1-acetyl-2-methyl-3H-benzo[e]indole-4,5-dione
CID 13177326
ethyl 4-acetyl-5-methyl-2-phenyl-1H-pyrrole-3-carboxylate
CID 86237031
2-(2-methyl-1H-indol-3-yl)benzoic acid
CID 82039867
2-(2-carboxyphenyl)benzoic acid;cobalt
CID 159898458
1-[2-methyl-4-(methylamino)-5-phenyl-1H-pyrrol-3-yl]ethanone
CID 3028306
3-(3-carboxy-2-methylphenyl)-2-methylbenzoic acid
CID 22140374
2-acetyl-3-methylbenzoic acid
CID 23423450
1-phenylethyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 16500468
3-[4-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1,3-thiazol-2-yl]benzoic acid
CID 51115526
1-[5-(4-benzoylpiperazine-1-carbonyl)-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
CID 4800505
1-(2-methyl-4-nitro-5-phenyl-1H-pyrrol-3-yl)ethanone
CID 14616639

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)benzoic acid?
The IUPAC name of 2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)benzoic acid (CID 139827312) is 2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)benzoic acid.
What is the SMILES notation for 2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)benzoic acid?
The canonical SMILES for 2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)benzoic acid is CC(=O)c1c(C)[nH]c(-c2ccccc2C(=O)O)c1C.
What is the InChIKey of 2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)benzoic acid?
The InChIKey is QUKYPTFLJVYVDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO3/c1-8-13(10(3)17)9(2)16-14(8)11-6-4-5-7-12(11)15(18)19/h4-7,16H,1-3H3,(H,18,19).
What are the key properties of 2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)benzoic acid?
2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)benzoic acid has a molecular weight of 257.29 g/mol, XLogP of 3.20, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)benzoic acid is sourced from PubChem (CID 139827312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).