2-(4-bromophenyl)-3-(1-ethyl-2,5-dimethylpyrrol-3-yl)prop-2-enenitrile

C17H17BrN2 — CID 3920528

IUPAC2-(4-bromophenyl)-3-(1-ethyl-2,5-dimethylpyrrol-3-yl)prop-2-enenitrile
SMILESCCn1c(C)cc(C=C(C#N)c2ccc(Br)cc2)c1C
InChIInChI=1S/C17H17BrN2/c1-4-20-12(2)9-15(13(20)3)10-16(11-19)14-5-7-17(18)8-6-14/h5-10H,4H2,1-3H3
InChIKeyUJGPWXFBERDMNR-UHFFFAOYSA-N
MW329.24 g/mol
LogP4.95
Rot. Bonds3

About 2-(4-bromophenyl)-3-(1-ethyl-2,5-dimethylpyrrol-3-yl)prop-2-enenitrile

2-(4-bromophenyl)-3-(1-ethyl-2,5-dimethylpyrrol-3-yl)prop-2-enenitrile (PubChem CID 3920528) has the molecular formula C17H17BrN2 and a molecular weight of 329.24 g/mol. Its IUPAC name is 2-(4-bromophenyl)-3-(1-ethyl-2,5-dimethylpyrrol-3-yl)prop-2-enenitrile.

Molecular Properties

Compound Name2-(4-bromophenyl)-3-(1-ethyl-2,5-dimethylpyrrol-3-yl)prop-2-enenitrile
PubChem CID3920528
Molecular FormulaC17H17BrN2
Molecular Weight329.24 g/mol
Exact Mass328.06
IUPAC Name2-(4-bromophenyl)-3-(1-ethyl-2,5-dimethylpyrrol-3-yl)prop-2-enenitrile
SMILESCCn1c(C)cc(C=C(C#N)c2ccc(Br)cc2)c1C
InChIInChI=1S/C17H17BrN2/c1-4-20-12(2)9-15(13(20)3)10-16(11-19)14-5-7-17(18)8-6-14/h5-10H,4H2,1-3H3
InChIKeyUJGPWXFBERDMNR-UHFFFAOYSA-N
XLogP4.95
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.24
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(4-bromophenyl)-3-(1-ethyl-2,5-dimethylpyrrol-3-yl)prop-2-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-phenylprop-2-enenitrile
CID 3959154
(E)-2-(4-chlorophenyl)-3-(1-ethyl-2,5-dimethylpyrrol-3-yl)prop-2-enenitrile
CID 98201272
(E)-2-(3-chlorophenyl)-3-(1-ethyl-2,5-dimethylpyrrol-3-yl)prop-2-enenitrile
CID 93029338
2-(4-bromophenyl)-3-[4-[2-(4-bromophenyl)-2-cyanoethenyl]-2,5-dimethoxyphenyl]prop-2-enenitrile
CID 118471873
(Z)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-phenylprop-2-enenitrile
CID 1206021
2-(4-bromophenyl)-3-(2,4-dimethoxyphenyl)prop-2-enenitrile
CID 2992626
3-(4-bromophenyl)-2-[4-[2-(4-bromophenyl)-1-cyanoethenyl]phenyl]prop-2-enenitrile
CID 4166227
(E)-2-(4-bromophenyl)-3-(3,4,5-trihydroxy-2-methoxyphenyl)prop-2-enenitrile
CID 134867709
(E)-3-[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21375128
2-(4-bromophenyl)-3-(2,4-dichlorophenyl)prop-2-enenitrile
CID 3302131
(E)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(4-fluorophenyl)prop-2-enenitrile
CID 124523192
2-(4-chlorophenyl)-3-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile
CID 3121509

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-3-(1-ethyl-2,5-dimethylpyrrol-3-yl)prop-2-enenitrile?
The IUPAC name of 2-(4-bromophenyl)-3-(1-ethyl-2,5-dimethylpyrrol-3-yl)prop-2-enenitrile (CID 3920528) is 2-(4-bromophenyl)-3-(1-ethyl-2,5-dimethylpyrrol-3-yl)prop-2-enenitrile.
What is the SMILES notation for 2-(4-bromophenyl)-3-(1-ethyl-2,5-dimethylpyrrol-3-yl)prop-2-enenitrile?
The canonical SMILES for 2-(4-bromophenyl)-3-(1-ethyl-2,5-dimethylpyrrol-3-yl)prop-2-enenitrile is CCn1c(C)cc(C=C(C#N)c2ccc(Br)cc2)c1C.
What is the InChIKey of 2-(4-bromophenyl)-3-(1-ethyl-2,5-dimethylpyrrol-3-yl)prop-2-enenitrile?
The InChIKey is UJGPWXFBERDMNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2/c1-4-20-12(2)9-15(13(20)3)10-16(11-19)14-5-7-17(18)8-6-14/h5-10H,4H2,1-3H3.
What are the key properties of 2-(4-bromophenyl)-3-(1-ethyl-2,5-dimethylpyrrol-3-yl)prop-2-enenitrile?
2-(4-bromophenyl)-3-(1-ethyl-2,5-dimethylpyrrol-3-yl)prop-2-enenitrile has a molecular weight of 329.24 g/mol, XLogP of 4.95, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-3-(1-ethyl-2,5-dimethylpyrrol-3-yl)prop-2-enenitrile is sourced from PubChem (CID 3920528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).