1-[1-[(3-bromophenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-one

C15H16BrNO — CID 79108990

IUPAC1-[1-[(3-bromophenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)c1ccn(Cc2cccc(Br)c2)c1
InChIInChI=1S/C15H16BrNO/c1-11(2)15(18)13-6-7-17(10-13)9-12-4-3-5-14(16)8-12/h3-8,10-11H,9H2,1-2H3
InChIKeySZATYVJZIBVXDL-UHFFFAOYSA-N
MW306.20 g/mol
LogP4.14
Rot. Bonds4

About 1-[1-[(3-bromophenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-one

1-[1-[(3-bromophenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-one (PubChem CID 79108990) has the molecular formula C15H16BrNO and a molecular weight of 306.20 g/mol. Its IUPAC name is 1-[1-[(3-bromophenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[1-[(3-bromophenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-one
PubChem CID79108990
Molecular FormulaC15H16BrNO
Molecular Weight306.20 g/mol
Exact Mass305.04
IUPAC Name1-[1-[(3-bromophenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)c1ccn(Cc2cccc(Br)c2)c1
InChIInChI=1S/C15H16BrNO/c1-11(2)15(18)13-6-7-17(10-13)9-12-4-3-5-14(16)8-12/h3-8,10-11H,9H2,1-2H3
InChIKeySZATYVJZIBVXDL-UHFFFAOYSA-N
XLogP4.14
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.20
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[1-[(5-chloro-2-fluorophenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-one
CID 103047355
1-[1-[(3-bromophenyl)methyl]pyrrol-3-yl]butan-2-amine
CID 66399282
2-methyl-1-[1-[(2-methyl-3-nitrophenyl)methyl]pyrrol-3-yl]propan-1-one
CID 79109700
2-methyl-1-[1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]pyrrol-3-yl]propan-1-one
CID 79109764
1-[(3-methoxyphenyl)methyl]pyrrole-3-carboxylic acid
CID 79103341
N-[[1-[(3-bromophenyl)methyl]pyrrol-3-yl]methyl]propan-1-amine
CID 66406962
1-(3-bromophenyl)-4-methylpentan-3-one
CID 43175847
1-[(3-bromophenyl)methylsulfanyl]-3-methylbutan-2-one
CID 58963747
2-methyl-1-[1-[(3-propan-2-ylimidazol-4-yl)methyl]pyrrol-3-yl]propan-1-one
CID 79108001
1-[1-[(1-ethylimidazol-2-yl)methyl]pyrrol-3-yl]-2-methylpropan-1-one
CID 79108153
N-(3-chlorophenyl)-2-[3-(2-methylpropanoyl)pyrrol-1-yl]acetamide
CID 79108257
1-[1-[(3-methoxyphenyl)methyl]pyrrol-3-yl]butan-1-one
CID 79105455

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3-bromophenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[1-[(3-bromophenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-one (CID 79108990) is 1-[1-[(3-bromophenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[1-[(3-bromophenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[1-[(3-bromophenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-one is CC(C)C(=O)c1ccn(Cc2cccc(Br)c2)c1.
What is the InChIKey of 1-[1-[(3-bromophenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-one?
The InChIKey is SZATYVJZIBVXDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO/c1-11(2)15(18)13-6-7-17(10-13)9-12-4-3-5-14(16)8-12/h3-8,10-11H,9H2,1-2H3.
What are the key properties of 1-[1-[(3-bromophenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-one?
1-[1-[(3-bromophenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-one has a molecular weight of 306.20 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3-bromophenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-one is sourced from PubChem (CID 79108990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).