(E)-2-(3-chlorophenyl)-3-(1,2,5-trimethylpyrrol-3-yl)prop-2-enenitrile

C16H15ClN2 — CID 875215

IUPAC(E)-2-(3-chlorophenyl)-3-(1,2,5-trimethylpyrrol-3-yl)prop-2-enenitrile
SMILESCc1cc(/C=C(/C#N)c2cccc(Cl)c2)c(C)n1C
InChIInChI=1S/C16H15ClN2/c1-11-7-14(12(2)19(11)3)8-15(10-18)13-5-4-6-16(17)9-13/h4-9H,1-3H3/b15-8-
InChIKeyHAEYRZUDYKJQAA-NVNXTCNLSA-N
MW270.76 g/mol
LogP4.36
Rot. Bonds2

About (E)-2-(3-chlorophenyl)-3-(1,2,5-trimethylpyrrol-3-yl)prop-2-enenitrile

(E)-2-(3-chlorophenyl)-3-(1,2,5-trimethylpyrrol-3-yl)prop-2-enenitrile (PubChem CID 875215) has the molecular formula C16H15ClN2 and a molecular weight of 270.76 g/mol. Its IUPAC name is (E)-2-(3-chlorophenyl)-3-(1,2,5-trimethylpyrrol-3-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(3-chlorophenyl)-3-(1,2,5-trimethylpyrrol-3-yl)prop-2-enenitrile
PubChem CID875215
Molecular FormulaC16H15ClN2
Molecular Weight270.76 g/mol
Exact Mass270.09
IUPAC Name(E)-2-(3-chlorophenyl)-3-(1,2,5-trimethylpyrrol-3-yl)prop-2-enenitrile
SMILESCc1cc(/C=C(/C#N)c2cccc(Cl)c2)c(C)n1C
InChIInChI=1S/C16H15ClN2/c1-11-7-14(12(2)19(11)3)8-15(10-18)13-5-4-6-16(17)9-13/h4-9H,1-3H3/b15-8-
InChIKeyHAEYRZUDYKJQAA-NVNXTCNLSA-N
XLogP4.36
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.76
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-2-(3-chlorophenyl)-3-(1,2,5-trimethylpyrrol-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

2-(6-Chloro-2-pyridinyl)-2-phenylacetonitrile
CID 2764123
3-(2-(3-Chlorophenyl)ethyl)-2-pyridinecarbonitrile
CID 4123225
1-((2-chlorophenyl)methyl)-2,5-dimethyl-1H-pyrrole
CID 2442320
1-[(6-Chloro-3-pyridinyl)methyl]-4-(4-cyanophenyl)-2,5-dimethylpyrrole-3-carbonitrile
CID 10125985
5-{4-[(1E)-N-hydroxyethanimidoyl]phenyl}-1-methyl-1H-pyrrole-2-carbonitrile
CID 49862350
(Z)-3-(1-methylpyrrol-2-yl)-2-phenylprop-2-enenitrile
CID 5738268
2-Chloro-6-methyl-5-phenylnicotinonitrile
CID 1476365
2-Chloro-4-methyl-6-phenylnicotinonitrile
CID 833688
1-(4-Cyanophenyl)-2,5-dimethylpyrrole
CID 3787857
2-(4-Chlorophenyl)-2-(6-methylpyridin-2-yl)acetonitrile (18)
CID 56604824
6-((4-Chlorophenyl)(cyano)methyl)-3-methyl picolinonitrile (22)
CID 56604838
6-((4-Chlorophenyl)(cyano)methyl)picolinonitrile (17)
CID 56604848

Frequently Asked Questions

What is the IUPAC name of (E)-2-(3-chlorophenyl)-3-(1,2,5-trimethylpyrrol-3-yl)prop-2-enenitrile?
The IUPAC name of (E)-2-(3-chlorophenyl)-3-(1,2,5-trimethylpyrrol-3-yl)prop-2-enenitrile (CID 875215) is (E)-2-(3-chlorophenyl)-3-(1,2,5-trimethylpyrrol-3-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(3-chlorophenyl)-3-(1,2,5-trimethylpyrrol-3-yl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(3-chlorophenyl)-3-(1,2,5-trimethylpyrrol-3-yl)prop-2-enenitrile is Cc1cc(/C=C(/C#N)c2cccc(Cl)c2)c(C)n1C.
What is the InChIKey of (E)-2-(3-chlorophenyl)-3-(1,2,5-trimethylpyrrol-3-yl)prop-2-enenitrile?
The InChIKey is HAEYRZUDYKJQAA-NVNXTCNLSA-N. The full InChI is InChI=1S/C16H15ClN2/c1-11-7-14(12(2)19(11)3)8-15(10-18)13-5-4-6-16(17)9-13/h4-9H,1-3H3/b15-8-.
What are the key properties of (E)-2-(3-chlorophenyl)-3-(1,2,5-trimethylpyrrol-3-yl)prop-2-enenitrile?
(E)-2-(3-chlorophenyl)-3-(1,2,5-trimethylpyrrol-3-yl)prop-2-enenitrile has a molecular weight of 270.76 g/mol, XLogP of 4.36, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(3-chlorophenyl)-3-(1,2,5-trimethylpyrrol-3-yl)prop-2-enenitrile is sourced from PubChem (CID 875215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).