4-(3-bromo-5-chlorobenzoyl)-1H-pyrrole-2-carboxylic acid

C12H7BrClNO3 — CID 107949739

IUPAC4-(3-bromo-5-chlorobenzoyl)-1H-pyrrole-2-carboxylic acid
SMILESO=C(c1cc(Cl)cc(Br)c1)c1c[nH]c(C(=O)O)c1
InChIInChI=1S/C12H7BrClNO3/c13-8-1-6(2-9(14)4-8)11(16)7-3-10(12(17)18)15-5-7/h1-5,15H,(H,17,18)
InChIKeyDECNZOMDFBKPTR-UHFFFAOYSA-N
MW328.55 g/mol
LogP3.36
Rot. Bonds3

About 4-(3-bromo-5-chlorobenzoyl)-1H-pyrrole-2-carboxylic acid

4-(3-bromo-5-chlorobenzoyl)-1H-pyrrole-2-carboxylic acid (PubChem CID 107949739) has the molecular formula C12H7BrClNO3 and a molecular weight of 328.55 g/mol. Its IUPAC name is 4-(3-bromo-5-chlorobenzoyl)-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-(3-bromo-5-chlorobenzoyl)-1H-pyrrole-2-carboxylic acid
PubChem CID107949739
Molecular FormulaC12H7BrClNO3
Molecular Weight328.55 g/mol
Exact Mass326.93
IUPAC Name4-(3-bromo-5-chlorobenzoyl)-1H-pyrrole-2-carboxylic acid
SMILESO=C(c1cc(Cl)cc(Br)c1)c1c[nH]c(C(=O)O)c1
InChIInChI=1S/C12H7BrClNO3/c13-8-1-6(2-9(14)4-8)11(16)7-3-10(12(17)18)15-5-7/h1-5,15H,(H,17,18)
InChIKeyDECNZOMDFBKPTR-UHFFFAOYSA-N
XLogP3.36
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.55
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-(3-bromobenzoyl)-1H-pyrrole-2-carboxylic acid
CID 18526081
4-benzoyl-1H-pyrrole-2-carboxylic acid
CID 2763446
1,2-bis(3-bromo-5-chlorophenyl)ethane-1,2-dione
CID 139745262
4-(6-bromonaphthalene-2-carbonyl)-1H-pyrrole-2-carboxylic acid
CID 115353710
4-chloro-1H-pyrrole-2-carboxylic acid
CID 7130842
3-bromo-5-chlorobenzoyl chloride
CID 50998129
(3-bromo-5-chlorophenyl)-(5-methyl-3-pyridinyl)methanone
CID 107944693
(3-bromo-5-chlorophenyl)-(6-chloro-1H-indol-3-yl)methanone
CID 107949781
3-bromo-5-chlorobenzamide
CID 53417471
4-(2,4,6-trimethylbenzoyl)-1H-pyrrole-2-carboxylic acid
CID 43340298
(3-bromo-5-chlorophenyl)-(2,3,4,6-tetrachlorophenyl)methanone
CID 107950076
4-(4-methoxybenzoyl)-1H-pyrrole-2-carboxylic acid
CID 2764444

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-5-chlorobenzoyl)-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 4-(3-bromo-5-chlorobenzoyl)-1H-pyrrole-2-carboxylic acid (CID 107949739) is 4-(3-bromo-5-chlorobenzoyl)-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-(3-bromo-5-chlorobenzoyl)-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 4-(3-bromo-5-chlorobenzoyl)-1H-pyrrole-2-carboxylic acid is O=C(c1cc(Cl)cc(Br)c1)c1c[nH]c(C(=O)O)c1.
What is the InChIKey of 4-(3-bromo-5-chlorobenzoyl)-1H-pyrrole-2-carboxylic acid?
The InChIKey is DECNZOMDFBKPTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrClNO3/c13-8-1-6(2-9(14)4-8)11(16)7-3-10(12(17)18)15-5-7/h1-5,15H,(H,17,18).
What are the key properties of 4-(3-bromo-5-chlorobenzoyl)-1H-pyrrole-2-carboxylic acid?
4-(3-bromo-5-chlorobenzoyl)-1H-pyrrole-2-carboxylic acid has a molecular weight of 328.55 g/mol, XLogP of 3.36, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-5-chlorobenzoyl)-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 107949739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).