(Z)-2-(4-chlorophenyl)-3-(3-methylanilino)prop-2-enenitrile

C16H13ClN2 — CID 1473184

IUPAC(Z)-2-(4-chlorophenyl)-3-(3-methylanilino)prop-2-enenitrile
SMILESCc1cccc(N/C=C(\C#N)c2ccc(Cl)cc2)c1
InChIInChI=1S/C16H13ClN2/c1-12-3-2-4-16(9-12)19-11-14(10-18)13-5-7-15(17)8-6-13/h2-9,11,19H,1H3/b14-11+
InChIKeyRROUMILKFCUKEU-SDNWHVSQSA-N
MW268.75 g/mol
LogP4.62
Rot. Bonds3

About (Z)-2-(4-chlorophenyl)-3-(3-methylanilino)prop-2-enenitrile

(Z)-2-(4-chlorophenyl)-3-(3-methylanilino)prop-2-enenitrile (PubChem CID 1473184) has the molecular formula C16H13ClN2 and a molecular weight of 268.75 g/mol. Its IUPAC name is (Z)-2-(4-chlorophenyl)-3-(3-methylanilino)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(4-chlorophenyl)-3-(3-methylanilino)prop-2-enenitrile
PubChem CID1473184
Molecular FormulaC16H13ClN2
Molecular Weight268.75 g/mol
Exact Mass268.08
IUPAC Name(Z)-2-(4-chlorophenyl)-3-(3-methylanilino)prop-2-enenitrile
SMILESCc1cccc(N/C=C(\C#N)c2ccc(Cl)cc2)c1
InChIInChI=1S/C16H13ClN2/c1-12-3-2-4-16(9-12)19-11-14(10-18)13-5-7-15(17)8-6-13/h2-9,11,19H,1H3/b14-11+
InChIKeyRROUMILKFCUKEU-SDNWHVSQSA-N
XLogP4.62
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.75
LogP ≤ 54.62
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

(Z)-3-(3-chloroanilino)-2-(4-chlorophenyl)prop-2-enenitrile
CID 1473185
3-anilino-2-(4-chlorophenyl)prop-2-enenitrile
CID 3263591
4-chloro-N-[3-(2,2-dicyanoethenylamino)phenyl]benzamide
CID 168542960
(1E)-2-(4-chlorophenyl)-N-(3-methylanilino)-2-oxoethanimidoyl cyanide
CID 5410446
2-(4-chlorophenyl)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enenitrile
CID 3286382
(E)-2-(4-chlorophenyl)-3-[1-[(3-methylphenyl)methyl]indol-3-yl]prop-2-enenitrile
CID 126005354
(Z)-3-(3-chloro-4-methylanilino)-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 108858474
(Z)-3-(5-chloro-2-methylanilino)-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 108858549
(Z)-3-(5-chloro-2-hydroxyanilino)-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 108858598
1-(4-chlorophenyl)-3-(3-methylanilino)propan-1-one
CID 94283002
2,3-bis(4-chlorophenyl)prop-2-enenitrile
CID 19419
N-[4-(4-chlorophenyl)phenyl]-3-methylaniline
CID 16755340

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(4-chlorophenyl)-3-(3-methylanilino)prop-2-enenitrile?
The IUPAC name of (Z)-2-(4-chlorophenyl)-3-(3-methylanilino)prop-2-enenitrile (CID 1473184) is (Z)-2-(4-chlorophenyl)-3-(3-methylanilino)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(4-chlorophenyl)-3-(3-methylanilino)prop-2-enenitrile?
The canonical SMILES for (Z)-2-(4-chlorophenyl)-3-(3-methylanilino)prop-2-enenitrile is Cc1cccc(N/C=C(\C#N)c2ccc(Cl)cc2)c1.
What is the InChIKey of (Z)-2-(4-chlorophenyl)-3-(3-methylanilino)prop-2-enenitrile?
The InChIKey is RROUMILKFCUKEU-SDNWHVSQSA-N. The full InChI is InChI=1S/C16H13ClN2/c1-12-3-2-4-16(9-12)19-11-14(10-18)13-5-7-15(17)8-6-13/h2-9,11,19H,1H3/b14-11+.
What are the key properties of (Z)-2-(4-chlorophenyl)-3-(3-methylanilino)prop-2-enenitrile?
(Z)-2-(4-chlorophenyl)-3-(3-methylanilino)prop-2-enenitrile has a molecular weight of 268.75 g/mol, XLogP of 4.62, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(4-chlorophenyl)-3-(3-methylanilino)prop-2-enenitrile is sourced from PubChem (CID 1473184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).