2-chloro-1-[1-(2,6-dibromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]propan-1-one

C16H16Br2ClNO — CID 43328379

IUPAC2-chloro-1-[1-(2,6-dibromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]propan-1-one
SMILESCc1cc(Br)c(-n2c(C)cc(C(=O)C(C)Cl)c2C)c(Br)c1
InChIInChI=1S/C16H16Br2ClNO/c1-8-5-13(17)15(14(18)6-8)20-9(2)7-12(11(20)4)16(21)10(3)19/h5-7,10H,1-4H3
InChIKeySUMDIUDVXSRMSC-UHFFFAOYSA-N
MW433.57 g/mol
LogP5.74
Rot. Bonds3

About 2-chloro-1-[1-(2,6-dibromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]propan-1-one

2-chloro-1-[1-(2,6-dibromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]propan-1-one (PubChem CID 43328379) has the molecular formula C16H16Br2ClNO and a molecular weight of 433.57 g/mol. Its IUPAC name is 2-chloro-1-[1-(2,6-dibromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]propan-1-one.

Molecular Properties

Compound Name2-chloro-1-[1-(2,6-dibromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]propan-1-one
PubChem CID43328379
Molecular FormulaC16H16Br2ClNO
Molecular Weight433.57 g/mol
Exact Mass430.93
IUPAC Name2-chloro-1-[1-(2,6-dibromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]propan-1-one
SMILESCc1cc(Br)c(-n2c(C)cc(C(=O)C(C)Cl)c2C)c(Br)c1
InChIInChI=1S/C16H16Br2ClNO/c1-8-5-13(17)15(14(18)6-8)20-9(2)7-12(11(20)4)16(21)10(3)19/h5-7,10H,1-4H3
InChIKeySUMDIUDVXSRMSC-UHFFFAOYSA-N
XLogP5.74
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.57
LogP ≤ 55.74
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-[2,5-dimethyl-1-(2,4,6-tribromophenyl)pyrrol-3-yl]propan-1-one
CID 43328380
1-[1-(2-bromo-5-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-chloropropan-1-one
CID 107629390
1-[1-(2-bromo-3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-chloropropan-1-one
CID 103480966
1-[1-(4-bromo-2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-chloropropan-1-one
CID 81289143
2-chloro-1-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]propan-1-one
CID 43328389
2-chloro-1-[1-(5-chloro-2-pyridinyl)-2,5-dimethylpyrrol-3-yl]propan-1-one
CID 43145778
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-[1-(3,3-dimethylbutan-2-yl)-2,5-dimethylpyrrol-3-yl]propan-1-one
CID 113457997
2-chloro-1-[2,5-dimethyl-1-(2-methylsulfanylphenyl)pyrrol-3-yl]propan-1-one
CID 107645544
2-chloro-1-[2,5-dimethyl-1-(2-methyl-3-pyridinyl)pyrrol-3-yl]propan-1-one
CID 79044429
2-chloro-1-[2,5-dimethyl-1-(5-methylhexan-2-yl)pyrrol-3-yl]propan-1-one
CID 63927357

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[1-(2,6-dibromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]propan-1-one?
The IUPAC name of 2-chloro-1-[1-(2,6-dibromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]propan-1-one (CID 43328379) is 2-chloro-1-[1-(2,6-dibromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]propan-1-one.
What is the SMILES notation for 2-chloro-1-[1-(2,6-dibromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]propan-1-one?
The canonical SMILES for 2-chloro-1-[1-(2,6-dibromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]propan-1-one is Cc1cc(Br)c(-n2c(C)cc(C(=O)C(C)Cl)c2C)c(Br)c1.
What is the InChIKey of 2-chloro-1-[1-(2,6-dibromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]propan-1-one?
The InChIKey is SUMDIUDVXSRMSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Br2ClNO/c1-8-5-13(17)15(14(18)6-8)20-9(2)7-12(11(20)4)16(21)10(3)19/h5-7,10H,1-4H3.
What are the key properties of 2-chloro-1-[1-(2,6-dibromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]propan-1-one?
2-chloro-1-[1-(2,6-dibromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]propan-1-one has a molecular weight of 433.57 g/mol, XLogP of 5.74, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[1-(2,6-dibromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]propan-1-one is sourced from PubChem (CID 43328379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).