(E)-2-(3-chlorophenyl)-3-[1-(4-chlorophenyl)pyrrol-2-yl]prop-2-enenitrile

C19H12Cl2N2 — CID 94842960

IUPAC(E)-2-(3-chlorophenyl)-3-[1-(4-chlorophenyl)pyrrol-2-yl]prop-2-enenitrile
SMILESN#C/C(=C/c1cccn1-c1ccc(Cl)cc1)c1cccc(Cl)c1
InChIInChI=1S/C19H12Cl2N2/c20-16-6-8-18(9-7-16)23-10-2-5-19(23)12-15(13-22)14-3-1-4-17(21)11-14/h1-12H/b15-12-
InChIKeySTULPMFRJNJPGP-QINSGFPZSA-N
MW339.23 g/mol
LogP5.85
Rot. Bonds3

About (E)-2-(3-chlorophenyl)-3-[1-(4-chlorophenyl)pyrrol-2-yl]prop-2-enenitrile

(E)-2-(3-chlorophenyl)-3-[1-(4-chlorophenyl)pyrrol-2-yl]prop-2-enenitrile (PubChem CID 94842960) has the molecular formula C19H12Cl2N2 and a molecular weight of 339.23 g/mol. Its IUPAC name is (E)-2-(3-chlorophenyl)-3-[1-(4-chlorophenyl)pyrrol-2-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(3-chlorophenyl)-3-[1-(4-chlorophenyl)pyrrol-2-yl]prop-2-enenitrile
PubChem CID94842960
Molecular FormulaC19H12Cl2N2
Molecular Weight339.23 g/mol
Exact Mass338.04
IUPAC Name(E)-2-(3-chlorophenyl)-3-[1-(4-chlorophenyl)pyrrol-2-yl]prop-2-enenitrile
SMILESN#C/C(=C/c1cccn1-c1ccc(Cl)cc1)c1cccc(Cl)c1
InChIInChI=1S/C19H12Cl2N2/c20-16-6-8-18(9-7-16)23-10-2-5-19(23)12-15(13-22)14-3-1-4-17(21)11-14/h1-12H/b15-12-
InChIKeySTULPMFRJNJPGP-QINSGFPZSA-N
XLogP5.85
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.23
LogP ≤ 55.85
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
4-[2-[(E)-2-(3-bromophenyl)-2-cyanoethenyl]pyrrol-1-yl]benzoate
CID 7349233
(Z)-3-[1-(3-bromophenyl)pyrrol-2-yl]-2-phenylprop-2-enenitrile
CID 6110751
(E)-2,3-bis(3-chlorophenyl)prop-2-enenitrile
CID 696997
3-[1-(4-methoxyphenyl)pyrrol-2-yl]-2-naphthalen-2-ylprop-2-enenitrile
CID 3604436
(Z)-2-(4-chlorophenyl)-3-[1-(2-methylprop-1-enyl)pyrrol-2-yl]prop-2-enenitrile
CID 11543743
(E)-2-(4-methylphenyl)-3-(1-phenylpyrrol-2-yl)prop-2-enenitrile
CID 21375345
2-(2-chlorophenyl)-3-[1-(4-fluorophenyl)pyrrol-2-yl]prop-2-enenitrile
CID 4597635
(E)-2-(3-chlorophenyl)-3-[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]prop-2-enenitrile
CID 50856552
4-[2-[(E)-2-cyano-2-(4-methylphenyl)ethenyl]pyrrol-1-yl]benzoic acid
CID 21375479
(E)-3-[1-(3,4-dimethylphenyl)pyrrol-2-yl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21375475
3-[2-[2-cyano-2-(4-fluorophenyl)ethenyl]pyrrol-1-yl]benzoic acid
CID 2941874

Frequently Asked Questions

What is the IUPAC name of (E)-2-(3-chlorophenyl)-3-[1-(4-chlorophenyl)pyrrol-2-yl]prop-2-enenitrile?
The IUPAC name of (E)-2-(3-chlorophenyl)-3-[1-(4-chlorophenyl)pyrrol-2-yl]prop-2-enenitrile (CID 94842960) is (E)-2-(3-chlorophenyl)-3-[1-(4-chlorophenyl)pyrrol-2-yl]prop-2-enenitrile.
What is the SMILES notation for (E)-2-(3-chlorophenyl)-3-[1-(4-chlorophenyl)pyrrol-2-yl]prop-2-enenitrile?
The canonical SMILES for (E)-2-(3-chlorophenyl)-3-[1-(4-chlorophenyl)pyrrol-2-yl]prop-2-enenitrile is N#C/C(=C/c1cccn1-c1ccc(Cl)cc1)c1cccc(Cl)c1.
What is the InChIKey of (E)-2-(3-chlorophenyl)-3-[1-(4-chlorophenyl)pyrrol-2-yl]prop-2-enenitrile?
The InChIKey is STULPMFRJNJPGP-QINSGFPZSA-N. The full InChI is InChI=1S/C19H12Cl2N2/c20-16-6-8-18(9-7-16)23-10-2-5-19(23)12-15(13-22)14-3-1-4-17(21)11-14/h1-12H/b15-12-.
What are the key properties of (E)-2-(3-chlorophenyl)-3-[1-(4-chlorophenyl)pyrrol-2-yl]prop-2-enenitrile?
(E)-2-(3-chlorophenyl)-3-[1-(4-chlorophenyl)pyrrol-2-yl]prop-2-enenitrile has a molecular weight of 339.23 g/mol, XLogP of 5.85, 3 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-(4-chlorophenyl)pyrrol-2-yl]prop-2-enenitrile is sourced from PubChem (CID 94842960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).