4-(3-bromobenzoyl)-1H-pyrrole-2-carboxylic acid

C12H8BrNO3 — CID 18526081

IUPAC4-(3-bromobenzoyl)-1H-pyrrole-2-carboxylic acid
SMILESO=C(c1cccc(Br)c1)c1c[nH]c(C(=O)O)c1
InChIInChI=1S/C12H8BrNO3/c13-9-3-1-2-7(4-9)11(15)8-5-10(12(16)17)14-6-8/h1-6,14H,(H,16,17)
InChIKeyDSJZHGSDKMHEHR-UHFFFAOYSA-N
MW294.10 g/mol
LogP2.71
Rot. Bonds3

About 4-(3-bromobenzoyl)-1H-pyrrole-2-carboxylic acid

4-(3-bromobenzoyl)-1H-pyrrole-2-carboxylic acid (PubChem CID 18526081) has the molecular formula C12H8BrNO3 and a molecular weight of 294.10 g/mol. Its IUPAC name is 4-(3-bromobenzoyl)-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-(3-bromobenzoyl)-1H-pyrrole-2-carboxylic acid
PubChem CID18526081
Molecular FormulaC12H8BrNO3
Molecular Weight294.10 g/mol
Exact Mass292.97
IUPAC Name4-(3-bromobenzoyl)-1H-pyrrole-2-carboxylic acid
SMILESO=C(c1cccc(Br)c1)c1c[nH]c(C(=O)O)c1
InChIInChI=1S/C12H8BrNO3/c13-9-3-1-2-7(4-9)11(15)8-5-10(12(16)17)14-6-8/h1-6,14H,(H,16,17)
InChIKeyDSJZHGSDKMHEHR-UHFFFAOYSA-N
XLogP2.71
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.10
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-benzoyl-1H-pyrrole-2-carboxylic acid
CID 2763446
4-(6-bromonaphthalene-2-carbonyl)-1H-pyrrole-2-carboxylic acid
CID 115353710
4-(3-methoxybenzoyl)-1H-pyrrole-2-carboxylic acid
CID 2764442
4-(3-cyanobenzoyl)-1H-pyrrole-2-carboxylic acid
CID 171483257
4-(3-bromo-5-chlorobenzoyl)-1H-pyrrole-2-carboxylic acid
CID 107949739
bis[3-(3-bromophenyl)phenyl]methanone;methane
CID 158177415
3-bromobenzoic acid;ethane
CID 143530590
4-(3-fluoro-4-methylbenzoyl)-1H-pyrrole-2-carboxylic acid
CID 43340300
(3-bromophenyl)-(3-fluorophenyl)methanone
CID 19780750
5-benzoyl-1H-pyrrole-3-carboxylic acid
CID 12897055
(3-bromophenyl)-(4,5-dibromo-1H-pyrrol-2-yl)methanone
CID 134110047
1-(3-bromophenyl)-2,2-dichloroethanone
CID 15937137

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromobenzoyl)-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 4-(3-bromobenzoyl)-1H-pyrrole-2-carboxylic acid (CID 18526081) is 4-(3-bromobenzoyl)-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-(3-bromobenzoyl)-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 4-(3-bromobenzoyl)-1H-pyrrole-2-carboxylic acid is O=C(c1cccc(Br)c1)c1c[nH]c(C(=O)O)c1.
What is the InChIKey of 4-(3-bromobenzoyl)-1H-pyrrole-2-carboxylic acid?
The InChIKey is DSJZHGSDKMHEHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrNO3/c13-9-3-1-2-7(4-9)11(15)8-5-10(12(16)17)14-6-8/h1-6,14H,(H,16,17).
What are the key properties of 4-(3-bromobenzoyl)-1H-pyrrole-2-carboxylic acid?
4-(3-bromobenzoyl)-1H-pyrrole-2-carboxylic acid has a molecular weight of 294.10 g/mol, XLogP of 2.71, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromobenzoyl)-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 18526081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).