2-[[3-(dimethylamino)-4-methylphenyl]hydrazinylidene]propanedinitrile

C12H13N5 — CID 169340067

IUPAC2-[[3-(dimethylamino)-4-methylphenyl]hydrazinylidene]propanedinitrile
SMILESCc1ccc(NN=C(C#N)C#N)cc1N(C)C
InChIInChI=1S/C12H13N5/c1-9-4-5-10(6-12(9)17(2)3)15-16-11(7-13)8-14/h4-6,15H,1-3H3
InChIKeyQBPZEGBNQFUARD-UHFFFAOYSA-N
MW227.27 g/mol
LogP1.88
Rot. Bonds3

About 2-[[3-(dimethylamino)-4-methylphenyl]hydrazinylidene]propanedinitrile

2-[[3-(dimethylamino)-4-methylphenyl]hydrazinylidene]propanedinitrile (PubChem CID 169340067) has the molecular formula C12H13N5 and a molecular weight of 227.27 g/mol. Its IUPAC name is 2-[[3-(dimethylamino)-4-methylphenyl]hydrazinylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[3-(dimethylamino)-4-methylphenyl]hydrazinylidene]propanedinitrile
PubChem CID169340067
Molecular FormulaC12H13N5
Molecular Weight227.27 g/mol
Exact Mass227.12
IUPAC Name2-[[3-(dimethylamino)-4-methylphenyl]hydrazinylidene]propanedinitrile
SMILESCc1ccc(NN=C(C#N)C#N)cc1N(C)C
InChIInChI=1S/C12H13N5/c1-9-4-5-10(6-12(9)17(2)3)15-16-11(7-13)8-14/h4-6,15H,1-3H3
InChIKeyQBPZEGBNQFUARD-UHFFFAOYSA-N
XLogP1.88
TPSA75.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.27
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_B(17)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(dimethylamino)-4-methylphenyl]hydrazinylidene]propanedinitrile?
The IUPAC name of 2-[[3-(dimethylamino)-4-methylphenyl]hydrazinylidene]propanedinitrile (CID 169340067) is 2-[[3-(dimethylamino)-4-methylphenyl]hydrazinylidene]propanedinitrile.
What is the SMILES notation for 2-[[3-(dimethylamino)-4-methylphenyl]hydrazinylidene]propanedinitrile?
The canonical SMILES for 2-[[3-(dimethylamino)-4-methylphenyl]hydrazinylidene]propanedinitrile is Cc1ccc(NN=C(C#N)C#N)cc1N(C)C.
What is the InChIKey of 2-[[3-(dimethylamino)-4-methylphenyl]hydrazinylidene]propanedinitrile?
The InChIKey is QBPZEGBNQFUARD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5/c1-9-4-5-10(6-12(9)17(2)3)15-16-11(7-13)8-14/h4-6,15H,1-3H3.
What are the key properties of 2-[[3-(dimethylamino)-4-methylphenyl]hydrazinylidene]propanedinitrile?
2-[[3-(dimethylamino)-4-methylphenyl]hydrazinylidene]propanedinitrile has a molecular weight of 227.27 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(dimethylamino)-4-methylphenyl]hydrazinylidene]propanedinitrile is sourced from PubChem (CID 169340067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).