(E)-3-(4-chlorophenyl)-2-(2,5-dichloroanilino)prop-2-enenitrile

C15H9Cl3N2 — CID 19165880

IUPAC(E)-3-(4-chlorophenyl)-2-(2,5-dichloroanilino)prop-2-enenitrile
SMILESN#C/C(=C\c1ccc(Cl)cc1)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C15H9Cl3N2/c16-11-3-1-10(2-4-11)7-13(9-19)20-15-8-12(17)5-6-14(15)18/h1-8,20H/b13-7+
InChIKeyGGNJTFPQSQHMAJ-NTUHNPAUSA-N
MW323.61 g/mol
LogP5.62
Rot. Bonds3

About (E)-3-(4-chlorophenyl)-2-(2,5-dichloroanilino)prop-2-enenitrile

(E)-3-(4-chlorophenyl)-2-(2,5-dichloroanilino)prop-2-enenitrile (PubChem CID 19165880) has the molecular formula C15H9Cl3N2 and a molecular weight of 323.61 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-2-(2,5-dichloroanilino)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)-2-(2,5-dichloroanilino)prop-2-enenitrile
PubChem CID19165880
Molecular FormulaC15H9Cl3N2
Molecular Weight323.61 g/mol
Exact Mass321.98
IUPAC Name(E)-3-(4-chlorophenyl)-2-(2,5-dichloroanilino)prop-2-enenitrile
SMILESN#C/C(=C\c1ccc(Cl)cc1)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C15H9Cl3N2/c16-11-3-1-10(2-4-11)7-13(9-19)20-15-8-12(17)5-6-14(15)18/h1-8,20H/b13-7+
InChIKeyGGNJTFPQSQHMAJ-NTUHNPAUSA-N
XLogP5.62
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.61
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-cyano-N-(2,5-dichlorophenyl)-3-(4-methylphenyl)prop-2-enamide
CID 6213837
2-cyano-N-(2,5-dichlorophenyl)-3-[4-(N-phenylanilino)phenyl]prop-2-enamide
CID 3314211
2-(2,4-dichloroanilino)-3-(4-propoxyphenyl)prop-2-enenitrile
CID 23794624
(E)-2-cyano-N-(2,5-dichlorophenyl)-3-[4-(diethylamino)phenyl]prop-2-enamide
CID 6181068
3-(4-chlorophenyl)-N-(2,5-dichlorophenyl)prop-2-enamide
CID 3324390
[(2R)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
CID 7581416
(E)-2-cyano-N-(2,5-dichlorophenyl)-3-thiophen-3-ylprop-2-enamide
CID 2376096
(E)-3-(5-chlorothiophen-2-yl)-2-cyano-N-(2,5-dichlorophenyl)prop-2-enamide
CID 24604556
1-[(Z)-(4-chlorophenyl)methylideneamino]-3-(2,5-dichlorophenyl)thiourea
CID 6270607
2-cyano-N-(2,5-dichlorophenyl)-3-(3,4-diethoxyphenyl)prop-2-enamide
CID 76871092
2-cyano-N-(2,5-dichlorophenyl)-3-(1H-pyrrol-2-yl)prop-2-enamide
CID 4506842
(E)-N-(2,5-dichlorophenyl)-2,3-diphenylprop-2-enamide
CID 6526443

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chlorophenyl)-2-(2,5-dichloroanilino)prop-2-enenitrile?
The IUPAC name of (E)-3-(4-chlorophenyl)-2-(2,5-dichloroanilino)prop-2-enenitrile (CID 19165880) is (E)-3-(4-chlorophenyl)-2-(2,5-dichloroanilino)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(4-chlorophenyl)-2-(2,5-dichloroanilino)prop-2-enenitrile?
The canonical SMILES for (E)-3-(4-chlorophenyl)-2-(2,5-dichloroanilino)prop-2-enenitrile is N#C/C(=C\c1ccc(Cl)cc1)Nc1cc(Cl)ccc1Cl.
What is the InChIKey of (E)-3-(4-chlorophenyl)-2-(2,5-dichloroanilino)prop-2-enenitrile?
The InChIKey is GGNJTFPQSQHMAJ-NTUHNPAUSA-N. The full InChI is InChI=1S/C15H9Cl3N2/c16-11-3-1-10(2-4-11)7-13(9-19)20-15-8-12(17)5-6-14(15)18/h1-8,20H/b13-7+.
What are the key properties of (E)-3-(4-chlorophenyl)-2-(2,5-dichloroanilino)prop-2-enenitrile?
(E)-3-(4-chlorophenyl)-2-(2,5-dichloroanilino)prop-2-enenitrile has a molecular weight of 323.61 g/mol, XLogP of 5.62, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chlorophenyl)-2-(2,5-dichloroanilino)prop-2-enenitrile is sourced from PubChem (CID 19165880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).