2-amino-3-[(4-methylphenyl)methylideneamino]but-2-enedinitrile

C12H10N4 — CID 3811602

IUPAC2-amino-3-[(4-methylphenyl)methylideneamino]but-2-enedinitrile
SMILESCc1ccc(/C=N/C(C#N)=C(N)C#N)cc1
InChIInChI=1S/C12H10N4/c1-9-2-4-10(5-3-9)8-16-12(7-14)11(15)6-13/h2-5,8H,15H2,1H3/b12-11?,16-8+
InChIKeyQLCCQDKZHSLZEU-IMXIQZAISA-N
MW210.24 g/mol
LogP1.63
Rot. Bonds2

About 2-amino-3-[(4-methylphenyl)methylideneamino]but-2-enedinitrile

2-amino-3-[(4-methylphenyl)methylideneamino]but-2-enedinitrile (PubChem CID 3811602) has the molecular formula C12H10N4 and a molecular weight of 210.24 g/mol. Its IUPAC name is 2-amino-3-[(4-methylphenyl)methylideneamino]but-2-enedinitrile.

Molecular Properties

Compound Name2-amino-3-[(4-methylphenyl)methylideneamino]but-2-enedinitrile
PubChem CID3811602
Molecular FormulaC12H10N4
Molecular Weight210.24 g/mol
Exact Mass210.09
IUPAC Name2-amino-3-[(4-methylphenyl)methylideneamino]but-2-enedinitrile
SMILESCc1ccc(/C=N/C(C#N)=C(N)C#N)cc1
InChIInChI=1S/C12H10N4/c1-9-2-4-10(5-3-9)8-16-12(7-14)11(15)6-13/h2-5,8H,15H2,1H3/b12-11?,16-8+
InChIKeyQLCCQDKZHSLZEU-IMXIQZAISA-N
XLogP1.63
TPSA85.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.24
LogP ≤ 51.63
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 2-amino-3-[(4-methylphenyl)methylideneamino]but-2-enedinitrile?
The IUPAC name of 2-amino-3-[(4-methylphenyl)methylideneamino]but-2-enedinitrile (CID 3811602) is 2-amino-3-[(4-methylphenyl)methylideneamino]but-2-enedinitrile.
What is the SMILES notation for 2-amino-3-[(4-methylphenyl)methylideneamino]but-2-enedinitrile?
The canonical SMILES for 2-amino-3-[(4-methylphenyl)methylideneamino]but-2-enedinitrile is Cc1ccc(/C=N/C(C#N)=C(N)C#N)cc1.
What is the InChIKey of 2-amino-3-[(4-methylphenyl)methylideneamino]but-2-enedinitrile?
The InChIKey is QLCCQDKZHSLZEU-IMXIQZAISA-N. The full InChI is InChI=1S/C12H10N4/c1-9-2-4-10(5-3-9)8-16-12(7-14)11(15)6-13/h2-5,8H,15H2,1H3/b12-11?,16-8+.
What are the key properties of 2-amino-3-[(4-methylphenyl)methylideneamino]but-2-enedinitrile?
2-amino-3-[(4-methylphenyl)methylideneamino]but-2-enedinitrile has a molecular weight of 210.24 g/mol, XLogP of 1.63, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[(4-methylphenyl)methylideneamino]but-2-enedinitrile is sourced from PubChem (CID 3811602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).