2-[5-(4-bromobenzoyl)-1-methylpyrrol-2-yl]acetic acid

C14H12BrNO3 — CID 18424149

IUPAC2-[5-(4-bromobenzoyl)-1-methylpyrrol-2-yl]acetic acid
SMILESCn1c(CC(=O)O)ccc1C(=O)c1ccc(Br)cc1
InChIInChI=1S/C14H12BrNO3/c1-16-11(8-13(17)18)6-7-12(16)14(19)9-2-4-10(15)5-3-9/h2-7H,8H2,1H3,(H,17,18)
InChIKeySNSQCMKQRKLFLV-UHFFFAOYSA-N
MW322.16 g/mol
LogP2.65
Rot. Bonds4

About 2-[5-(4-bromobenzoyl)-1-methylpyrrol-2-yl]acetic acid

2-[5-(4-bromobenzoyl)-1-methylpyrrol-2-yl]acetic acid (PubChem CID 18424149) has the molecular formula C14H12BrNO3 and a molecular weight of 322.16 g/mol. Its IUPAC name is 2-[5-(4-bromobenzoyl)-1-methylpyrrol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-(4-bromobenzoyl)-1-methylpyrrol-2-yl]acetic acid
PubChem CID18424149
Molecular FormulaC14H12BrNO3
Molecular Weight322.16 g/mol
Exact Mass321.00
IUPAC Name2-[5-(4-bromobenzoyl)-1-methylpyrrol-2-yl]acetic acid
SMILESCn1c(CC(=O)O)ccc1C(=O)c1ccc(Br)cc1
InChIInChI=1S/C14H12BrNO3/c1-16-11(8-13(17)18)6-7-12(16)14(19)9-2-4-10(15)5-3-9/h2-7H,8H2,1H3,(H,17,18)
InChIKeySNSQCMKQRKLFLV-UHFFFAOYSA-N
XLogP2.65
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.16
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-methyl-5-[4-(2-phenylethyl)benzoyl]pyrrol-2-yl]acetic acid
CID 67677357
2-[5-[4-(4-methoxyphenyl)benzoyl]-1-methylpyrrol-2-yl]acetic acid
CID 54131688
2-[5-[4-[benzyl(methyl)carbamoyl]benzoyl]-1-methylpyrrol-2-yl]acetic acid
CID 54559909
2-[5-[4-[(4-butylphenyl)methoxy]benzoyl]-1-methylpyrrol-2-yl]acetic acid
CID 54002520
2-[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]acetic acid;2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetic acid
CID 67705084
sodium 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate
CID 23665411
amino 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate;ethane
CID 171511988
(2S)-2-[[2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetyl]amino]propanoic acid
CID 70449011
2-[5-(4-bromobenzoyl)-4-chloro-1-propylpyrrol-2-yl]acetic acid
CID 21411827
2-[5-(4-bromobenzoyl)-3-chloro-1-propylpyrrol-2-yl]acetic acid
CID 21411976
2-(1,5-dimethylpyrrol-2-yl)acetic acid
CID 23460407
2-[5-[3-(benzhydrylamino)benzoyl]-1-methylpyrrol-2-yl]acetic acid
CID 57224798

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-bromobenzoyl)-1-methylpyrrol-2-yl]acetic acid?
The IUPAC name of 2-[5-(4-bromobenzoyl)-1-methylpyrrol-2-yl]acetic acid (CID 18424149) is 2-[5-(4-bromobenzoyl)-1-methylpyrrol-2-yl]acetic acid.
What is the SMILES notation for 2-[5-(4-bromobenzoyl)-1-methylpyrrol-2-yl]acetic acid?
The canonical SMILES for 2-[5-(4-bromobenzoyl)-1-methylpyrrol-2-yl]acetic acid is Cn1c(CC(=O)O)ccc1C(=O)c1ccc(Br)cc1.
What is the InChIKey of 2-[5-(4-bromobenzoyl)-1-methylpyrrol-2-yl]acetic acid?
The InChIKey is SNSQCMKQRKLFLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO3/c1-16-11(8-13(17)18)6-7-12(16)14(19)9-2-4-10(15)5-3-9/h2-7H,8H2,1H3,(H,17,18).
What are the key properties of 2-[5-(4-bromobenzoyl)-1-methylpyrrol-2-yl]acetic acid?
2-[5-(4-bromobenzoyl)-1-methylpyrrol-2-yl]acetic acid has a molecular weight of 322.16 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-bromobenzoyl)-1-methylpyrrol-2-yl]acetic acid is sourced from PubChem (CID 18424149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).