2-chloro-1-[2,5-dimethyl-1-(2,4,6-tribromophenyl)pyrrol-3-yl]propan-1-one

C15H13Br3ClNO — CID 43328380

IUPAC2-chloro-1-[2,5-dimethyl-1-(2,4,6-tribromophenyl)pyrrol-3-yl]propan-1-one
SMILESCc1cc(C(=O)C(C)Cl)c(C)n1-c1c(Br)cc(Br)cc1Br
InChIInChI=1S/C15H13Br3ClNO/c1-7-4-11(15(21)8(2)19)9(3)20(7)14-12(17)5-10(16)6-13(14)18/h4-6,8H,1-3H3
InChIKeyPIRPEKDUBDCZQH-UHFFFAOYSA-N
MW498.44 g/mol
LogP6.19
Rot. Bonds3

About 2-chloro-1-[2,5-dimethyl-1-(2,4,6-tribromophenyl)pyrrol-3-yl]propan-1-one

2-chloro-1-[2,5-dimethyl-1-(2,4,6-tribromophenyl)pyrrol-3-yl]propan-1-one (PubChem CID 43328380) has the molecular formula C15H13Br3ClNO and a molecular weight of 498.44 g/mol. Its IUPAC name is 2-chloro-1-[2,5-dimethyl-1-(2,4,6-tribromophenyl)pyrrol-3-yl]propan-1-one.

Molecular Properties

Compound Name2-chloro-1-[2,5-dimethyl-1-(2,4,6-tribromophenyl)pyrrol-3-yl]propan-1-one
PubChem CID43328380
Molecular FormulaC15H13Br3ClNO
Molecular Weight498.44 g/mol
Exact Mass494.82
IUPAC Name2-chloro-1-[2,5-dimethyl-1-(2,4,6-tribromophenyl)pyrrol-3-yl]propan-1-one
SMILESCc1cc(C(=O)C(C)Cl)c(C)n1-c1c(Br)cc(Br)cc1Br
InChIInChI=1S/C15H13Br3ClNO/c1-7-4-11(15(21)8(2)19)9(3)20(7)14-12(17)5-10(16)6-13(14)18/h4-6,8H,1-3H3
InChIKeyPIRPEKDUBDCZQH-UHFFFAOYSA-N
XLogP6.19
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.44
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-chloro-1-[1-(2,6-dibromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]propan-1-one
CID 43328379
1-[1-(2-bromo-5-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-chloropropan-1-one
CID 107629390
1-[1-(4-bromo-2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-chloropropan-1-one
CID 81289143
1-[1-(2-bromo-3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-chloropropan-1-one
CID 103480966
2-chloro-1-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]propan-1-one
CID 43328389
2-chloro-1-[1-(4-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]propan-1-one
CID 43145773
2-chloro-1-[1-(4-fluoro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]propan-1-one
CID 43328450
2-chloro-1-[2,5-dimethyl-1-(2-methylsulfanylphenyl)pyrrol-3-yl]propan-1-one
CID 107645544
2-chloro-1-(2,5-dibromophenyl)propan-1-one
CID 82050202
1-(4-bromo-2,6-dimethylphenyl)-2,5-dimethylpyrrole-3-carboxylic acid
CID 65470007
2-chloro-1-[1-(5-chloro-2-pyridinyl)-2,5-dimethylpyrrol-3-yl]propan-1-one
CID 43145778
2-chloro-1-[2,5-dimethyl-1-(2-methyl-3-pyridinyl)pyrrol-3-yl]propan-1-one
CID 79044429

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[2,5-dimethyl-1-(2,4,6-tribromophenyl)pyrrol-3-yl]propan-1-one?
The IUPAC name of 2-chloro-1-[2,5-dimethyl-1-(2,4,6-tribromophenyl)pyrrol-3-yl]propan-1-one (CID 43328380) is 2-chloro-1-[2,5-dimethyl-1-(2,4,6-tribromophenyl)pyrrol-3-yl]propan-1-one.
What is the SMILES notation for 2-chloro-1-[2,5-dimethyl-1-(2,4,6-tribromophenyl)pyrrol-3-yl]propan-1-one?
The canonical SMILES for 2-chloro-1-[2,5-dimethyl-1-(2,4,6-tribromophenyl)pyrrol-3-yl]propan-1-one is Cc1cc(C(=O)C(C)Cl)c(C)n1-c1c(Br)cc(Br)cc1Br.
What is the InChIKey of 2-chloro-1-[2,5-dimethyl-1-(2,4,6-tribromophenyl)pyrrol-3-yl]propan-1-one?
The InChIKey is PIRPEKDUBDCZQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Br3ClNO/c1-7-4-11(15(21)8(2)19)9(3)20(7)14-12(17)5-10(16)6-13(14)18/h4-6,8H,1-3H3.
What are the key properties of 2-chloro-1-[2,5-dimethyl-1-(2,4,6-tribromophenyl)pyrrol-3-yl]propan-1-one?
2-chloro-1-[2,5-dimethyl-1-(2,4,6-tribromophenyl)pyrrol-3-yl]propan-1-one has a molecular weight of 498.44 g/mol, XLogP of 6.19, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[2,5-dimethyl-1-(2,4,6-tribromophenyl)pyrrol-3-yl]propan-1-one is sourced from PubChem (CID 43328380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).