4-[(E)-3-(3-bromophenyl)-3-oxoprop-1-enyl]-1,5-dimethylpyrrole-2-carbonitrile

C16H13BrN2O — CID 8832718

IUPAC4-[(E)-3-(3-bromophenyl)-3-oxoprop-1-enyl]-1,5-dimethylpyrrole-2-carbonitrile
SMILESCc1c(/C=C/C(=O)c2cccc(Br)c2)cc(C#N)n1C
InChIInChI=1S/C16H13BrN2O/c1-11-12(9-15(10-18)19(11)2)6-7-16(20)13-4-3-5-14(17)8-13/h3-9H,1-2H3/b7-6+
InChIKeyFJPSXJZIYATIGM-VOTSOKGWSA-N
MW329.20 g/mol
LogP3.86
Rot. Bonds3

About 4-[(E)-3-(3-bromophenyl)-3-oxoprop-1-enyl]-1,5-dimethylpyrrole-2-carbonitrile

4-[(E)-3-(3-bromophenyl)-3-oxoprop-1-enyl]-1,5-dimethylpyrrole-2-carbonitrile (PubChem CID 8832718) has the molecular formula C16H13BrN2O and a molecular weight of 329.20 g/mol. Its IUPAC name is 4-[(E)-3-(3-bromophenyl)-3-oxoprop-1-enyl]-1,5-dimethylpyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-[(E)-3-(3-bromophenyl)-3-oxoprop-1-enyl]-1,5-dimethylpyrrole-2-carbonitrile
PubChem CID8832718
Molecular FormulaC16H13BrN2O
Molecular Weight329.20 g/mol
Exact Mass328.02
IUPAC Name4-[(E)-3-(3-bromophenyl)-3-oxoprop-1-enyl]-1,5-dimethylpyrrole-2-carbonitrile
SMILESCc1c(/C=C/C(=O)c2cccc(Br)c2)cc(C#N)n1C
InChIInChI=1S/C16H13BrN2O/c1-11-12(9-15(10-18)19(11)2)6-7-16(20)13-4-3-5-14(17)8-13/h3-9H,1-2H3/b7-6+
InChIKeyFJPSXJZIYATIGM-VOTSOKGWSA-N
XLogP3.86
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.20
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[5-[3-(5-cyano-1,2-dimethylpyrrol-3-yl)prop-2-enoyl]-2-methoxyphenyl]acetic acid
CID 126826947
1,5-dimethyl-4-[(E)-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-3-oxoprop-1-enyl]pyrrole-2-carbonitrile
CID 86885647
3-[(E)-3-(3-bromophenyl)prop-2-enoyl]benzonitrile
CID 52643867
1-(3-bromophenyl)-3-(3,5-dibromophenyl)prop-2-en-1-one
CID 123139887
3-(5-bromo-2-nitrophenyl)-1-(3-bromophenyl)prop-2-en-1-one
CID 67164663
1-(3-bromophenyl)-3-(1H-indol-3-yl)prop-2-en-1-one
CID 85232827
1-(3-bromophenyl)-3-(dimethylamino)prop-2-en-1-one
CID 2806204
(E)-3-(5-bromo-2-fluorophenyl)-1-(3-methylphenyl)prop-2-en-1-one
CID 19571082
(E)-1-(3-bromophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 5346014
1,5-dimethyl-4-[(Z)-[(Z)-(2-oxo-1,2-diphenylethylidene)hydrazinylidene]methyl]pyrrole-2-carbonitrile
CID 9074428
1-(3-bromophenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 84848649
(E)-3-(7-bromonaphthalen-2-yl)-1-(3-bromophenyl)prop-2-en-1-one
CID 122677119

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-(3-bromophenyl)-3-oxoprop-1-enyl]-1,5-dimethylpyrrole-2-carbonitrile?
The IUPAC name of 4-[(E)-3-(3-bromophenyl)-3-oxoprop-1-enyl]-1,5-dimethylpyrrole-2-carbonitrile (CID 8832718) is 4-[(E)-3-(3-bromophenyl)-3-oxoprop-1-enyl]-1,5-dimethylpyrrole-2-carbonitrile.
What is the SMILES notation for 4-[(E)-3-(3-bromophenyl)-3-oxoprop-1-enyl]-1,5-dimethylpyrrole-2-carbonitrile?
The canonical SMILES for 4-[(E)-3-(3-bromophenyl)-3-oxoprop-1-enyl]-1,5-dimethylpyrrole-2-carbonitrile is Cc1c(/C=C/C(=O)c2cccc(Br)c2)cc(C#N)n1C.
What is the InChIKey of 4-[(E)-3-(3-bromophenyl)-3-oxoprop-1-enyl]-1,5-dimethylpyrrole-2-carbonitrile?
The InChIKey is FJPSXJZIYATIGM-VOTSOKGWSA-N. The full InChI is InChI=1S/C16H13BrN2O/c1-11-12(9-15(10-18)19(11)2)6-7-16(20)13-4-3-5-14(17)8-13/h3-9H,1-2H3/b7-6+.
What are the key properties of 4-[(E)-3-(3-bromophenyl)-3-oxoprop-1-enyl]-1,5-dimethylpyrrole-2-carbonitrile?
4-[(E)-3-(3-bromophenyl)-3-oxoprop-1-enyl]-1,5-dimethylpyrrole-2-carbonitrile has a molecular weight of 329.20 g/mol, XLogP of 3.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-(3-bromophenyl)-3-oxoprop-1-enyl]-1,5-dimethylpyrrole-2-carbonitrile is sourced from PubChem (CID 8832718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).