(Z)-2-(4-chlorophenyl)-3-[1-(2-methylprop-1-enyl)pyrrol-2-yl]prop-2-enenitrile

C17H15ClN2 — CID 11543743

IUPAC(Z)-2-(4-chlorophenyl)-3-[1-(2-methylprop-1-enyl)pyrrol-2-yl]prop-2-enenitrile
SMILESCC(C)=Cn1cccc1/C=C(\C#N)c1ccc(Cl)cc1
InChIInChI=1S/C17H15ClN2/c1-13(2)12-20-9-3-4-17(20)10-15(11-19)14-5-7-16(18)8-6-14/h3-10,12H,1-2H3/b15-10+
InChIKeyXAKUSSIAYZLHIO-XNTDXEJSSA-N
MW282.77 g/mol
LogP5.09
Rot. Bonds3

About (Z)-2-(4-chlorophenyl)-3-[1-(2-methylprop-1-enyl)pyrrol-2-yl]prop-2-enenitrile

(Z)-2-(4-chlorophenyl)-3-[1-(2-methylprop-1-enyl)pyrrol-2-yl]prop-2-enenitrile (PubChem CID 11543743) has the molecular formula C17H15ClN2 and a molecular weight of 282.77 g/mol. Its IUPAC name is (Z)-2-(4-chlorophenyl)-3-[1-(2-methylprop-1-enyl)pyrrol-2-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(4-chlorophenyl)-3-[1-(2-methylprop-1-enyl)pyrrol-2-yl]prop-2-enenitrile
PubChem CID11543743
Molecular FormulaC17H15ClN2
Molecular Weight282.77 g/mol
Exact Mass282.09
IUPAC Name(Z)-2-(4-chlorophenyl)-3-[1-(2-methylprop-1-enyl)pyrrol-2-yl]prop-2-enenitrile
SMILESCC(C)=Cn1cccc1/C=C(\C#N)c1ccc(Cl)cc1
InChIInChI=1S/C17H15ClN2/c1-13(2)12-20-9-3-4-17(20)10-15(11-19)14-5-7-16(18)8-6-14/h3-10,12H,1-2H3/b15-10+
InChIKeyXAKUSSIAYZLHIO-XNTDXEJSSA-N
XLogP5.09
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.77
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-(4-chlorophenyl)-3-[1-(4-chlorophenyl)pyrrol-2-yl]prop-2-enenitrile
CID 6311458
(E)-2-(3-chlorophenyl)-3-[1-(4-chlorophenyl)pyrrol-2-yl]prop-2-enenitrile
CID 94842960
2,3-bis(4-chlorophenyl)prop-2-enenitrile
CID 19419
(E)-2-(4-methylphenyl)-3-(1-phenylpyrrol-2-yl)prop-2-enenitrile
CID 21375345
(E)-3-[1-(3,4-dimethylphenyl)pyrrol-2-yl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21375475
4-[2-[(E)-2-cyano-2-(4-methylphenyl)ethenyl]pyrrol-1-yl]benzoic acid
CID 21375479
2-(4-chlorophenyl)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enenitrile
CID 3286382
(E)-2-(4-chlorophenyl)-3-(2,3-dimethoxyphenyl)prop-2-enenitrile
CID 912018
2-(4-chlorophenyl)-4-oxobut-2-enenitrile
CID 173446875
2-(4-chlorophenyl)-3-(3,4-dihydroxyphenyl)prop-2-enenitrile
CID 912015
(E)-2-(4-chlorophenyl)-3-[4-[(4-methylphenyl)methoxy]phenyl]prop-2-enenitrile
CID 126361290
(Z)-2-(4-chlorophenyl)-3-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile
CID 2202974

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(4-chlorophenyl)-3-[1-(2-methylprop-1-enyl)pyrrol-2-yl]prop-2-enenitrile?
The IUPAC name of (Z)-2-(4-chlorophenyl)-3-[1-(2-methylprop-1-enyl)pyrrol-2-yl]prop-2-enenitrile (CID 11543743) is (Z)-2-(4-chlorophenyl)-3-[1-(2-methylprop-1-enyl)pyrrol-2-yl]prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(4-chlorophenyl)-3-[1-(2-methylprop-1-enyl)pyrrol-2-yl]prop-2-enenitrile?
The canonical SMILES for (Z)-2-(4-chlorophenyl)-3-[1-(2-methylprop-1-enyl)pyrrol-2-yl]prop-2-enenitrile is CC(C)=Cn1cccc1/C=C(\C#N)c1ccc(Cl)cc1.
What is the InChIKey of (Z)-2-(4-chlorophenyl)-3-[1-(2-methylprop-1-enyl)pyrrol-2-yl]prop-2-enenitrile?
The InChIKey is XAKUSSIAYZLHIO-XNTDXEJSSA-N. The full InChI is InChI=1S/C17H15ClN2/c1-13(2)12-20-9-3-4-17(20)10-15(11-19)14-5-7-16(18)8-6-14/h3-10,12H,1-2H3/b15-10+.
What are the key properties of (Z)-2-(4-chlorophenyl)-3-[1-(2-methylprop-1-enyl)pyrrol-2-yl]prop-2-enenitrile?
(Z)-2-(4-chlorophenyl)-3-[1-(2-methylprop-1-enyl)pyrrol-2-yl]prop-2-enenitrile has a molecular weight of 282.77 g/mol, XLogP of 5.09, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(4-chlorophenyl)-3-[1-(2-methylprop-1-enyl)pyrrol-2-yl]prop-2-enenitrile is sourced from PubChem (CID 11543743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).