(Z)-2-amino-3-[1-(4-chloro-3-methylphenyl)ethylideneamino]but-2-enedinitrile

C13H11ClN4 — CID 142928585

IUPAC(Z)-2-amino-3-[1-(4-chloro-3-methylphenyl)ethylideneamino]but-2-enedinitrile
SMILESC/C(=N\C(C#N)=C(/N)C#N)c1ccc(Cl)c(C)c1
InChIInChI=1S/C13H11ClN4/c1-8-5-10(3-4-11(8)14)9(2)18-13(7-16)12(17)6-15/h3-5H,17H2,1-2H3/b13-12-,18-9+
InChIKeyCORVBGJESXWGAH-QMYDKMLKSA-N
MW258.71 g/mol
LogP2.67
Rot. Bonds2

About (Z)-2-amino-3-[1-(4-chloro-3-methylphenyl)ethylideneamino]but-2-enedinitrile

(Z)-2-amino-3-[1-(4-chloro-3-methylphenyl)ethylideneamino]but-2-enedinitrile (PubChem CID 142928585) has the molecular formula C13H11ClN4 and a molecular weight of 258.71 g/mol. Its IUPAC name is (Z)-2-amino-3-[1-(4-chloro-3-methylphenyl)ethylideneamino]but-2-enedinitrile.

Molecular Properties

Compound Name(Z)-2-amino-3-[1-(4-chloro-3-methylphenyl)ethylideneamino]but-2-enedinitrile
PubChem CID142928585
Molecular FormulaC13H11ClN4
Molecular Weight258.71 g/mol
Exact Mass258.07
IUPAC Name(Z)-2-amino-3-[1-(4-chloro-3-methylphenyl)ethylideneamino]but-2-enedinitrile
SMILESC/C(=N\C(C#N)=C(/N)C#N)c1ccc(Cl)c(C)c1
InChIInChI=1S/C13H11ClN4/c1-8-5-10(3-4-11(8)14)9(2)18-13(7-16)12(17)6-15/h3-5H,17H2,1-2H3/b13-12-,18-9+
InChIKeyCORVBGJESXWGAH-QMYDKMLKSA-N
XLogP2.67
TPSA85.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.71
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-amino-3-[1-(4-chloro-3-methylphenyl)ethylideneamino]but-2-enedinitrile?
The IUPAC name of (Z)-2-amino-3-[1-(4-chloro-3-methylphenyl)ethylideneamino]but-2-enedinitrile (CID 142928585) is (Z)-2-amino-3-[1-(4-chloro-3-methylphenyl)ethylideneamino]but-2-enedinitrile.
What is the SMILES notation for (Z)-2-amino-3-[1-(4-chloro-3-methylphenyl)ethylideneamino]but-2-enedinitrile?
The canonical SMILES for (Z)-2-amino-3-[1-(4-chloro-3-methylphenyl)ethylideneamino]but-2-enedinitrile is C/C(=N\C(C#N)=C(/N)C#N)c1ccc(Cl)c(C)c1.
What is the InChIKey of (Z)-2-amino-3-[1-(4-chloro-3-methylphenyl)ethylideneamino]but-2-enedinitrile?
The InChIKey is CORVBGJESXWGAH-QMYDKMLKSA-N. The full InChI is InChI=1S/C13H11ClN4/c1-8-5-10(3-4-11(8)14)9(2)18-13(7-16)12(17)6-15/h3-5H,17H2,1-2H3/b13-12-,18-9+.
What are the key properties of (Z)-2-amino-3-[1-(4-chloro-3-methylphenyl)ethylideneamino]but-2-enedinitrile?
(Z)-2-amino-3-[1-(4-chloro-3-methylphenyl)ethylideneamino]but-2-enedinitrile has a molecular weight of 258.71 g/mol, XLogP of 2.67, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-amino-3-[1-(4-chloro-3-methylphenyl)ethylideneamino]but-2-enedinitrile is sourced from PubChem (CID 142928585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).