3-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-(2-chlorophenyl)prop-2-enenitrile

C22H19ClN2 — CID 3936351

IUPAC3-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-(2-chlorophenyl)prop-2-enenitrile
SMILESCc1cc(C=C(C#N)c2ccccc2Cl)c(C)n1Cc1ccccc1
InChIInChI=1S/C22H19ClN2/c1-16-12-19(13-20(14-24)21-10-6-7-11-22(21)23)17(2)25(16)15-18-8-4-3-5-9-18/h3-13H,15H2,1-2H3
InChIKeyBQKDWUAEVSTPLR-UHFFFAOYSA-N
MW346.86 g/mol
LogP5.87
Rot. Bonds4

About 3-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-(2-chlorophenyl)prop-2-enenitrile

3-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-(2-chlorophenyl)prop-2-enenitrile (PubChem CID 3936351) has the molecular formula C22H19ClN2 and a molecular weight of 346.86 g/mol. Its IUPAC name is 3-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-(2-chlorophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-(2-chlorophenyl)prop-2-enenitrile
PubChem CID3936351
Molecular FormulaC22H19ClN2
Molecular Weight346.86 g/mol
Exact Mass346.12
IUPAC Name3-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-(2-chlorophenyl)prop-2-enenitrile
SMILESCc1cc(C=C(C#N)c2ccccc2Cl)c(C)n1Cc1ccccc1
InChIInChI=1S/C22H19ClN2/c1-16-12-19(13-20(14-24)21-10-6-7-11-22(21)23)17(2)25(16)15-18-8-4-3-5-9-18/h3-13H,15H2,1-2H3
InChIKeyBQKDWUAEVSTPLR-UHFFFAOYSA-N
XLogP5.87
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.86
LogP ≤ 55.87
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

2-(2-chlorophenyl)-3-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile
CID 4651006
2-(2-chlorophenyl)-3-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile
CID 5030808
3-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-phenylprop-2-enenitrile
CID 3959154
2-(2-chlorophenyl)-3-[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile
CID 4283350
2-(2-chlorophenyl)-3-[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]prop-2-enenitrile
CID 3933290
3-[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-(2-chlorophenyl)prop-2-enenitrile
CID 3447142
(E)-2-(3-chlorophenyl)-3-(1-ethyl-2,5-dimethylpyrrol-3-yl)prop-2-enenitrile
CID 93029338
(E)-2-(4-chlorophenyl)-3-(1-ethyl-2,5-dimethylpyrrol-3-yl)prop-2-enenitrile
CID 98201272
(Z)-3-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 170913286
1-benzyl-2,5-dimethylpyrrole-3-carboxamide
CID 47108355
(Z)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-phenylprop-2-enenitrile
CID 1206021
3-[2-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-2-(2-chlorophenyl)prop-2-enenitrile
CID 3577213

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-(2-chlorophenyl)prop-2-enenitrile?
The IUPAC name of 3-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-(2-chlorophenyl)prop-2-enenitrile (CID 3936351) is 3-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-(2-chlorophenyl)prop-2-enenitrile.
What is the SMILES notation for 3-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-(2-chlorophenyl)prop-2-enenitrile?
The canonical SMILES for 3-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-(2-chlorophenyl)prop-2-enenitrile is Cc1cc(C=C(C#N)c2ccccc2Cl)c(C)n1Cc1ccccc1.
What is the InChIKey of 3-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-(2-chlorophenyl)prop-2-enenitrile?
The InChIKey is BQKDWUAEVSTPLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2/c1-16-12-19(13-20(14-24)21-10-6-7-11-22(21)23)17(2)25(16)15-18-8-4-3-5-9-18/h3-13H,15H2,1-2H3.
What are the key properties of 3-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-(2-chlorophenyl)prop-2-enenitrile?
3-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-(2-chlorophenyl)prop-2-enenitrile has a molecular weight of 346.86 g/mol, XLogP of 5.87, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-(2-chlorophenyl)prop-2-enenitrile is sourced from PubChem (CID 3936351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).