2-[(4,4-dimethyl-2-oxo-1,3-dihydroquinazolin-6-yl)hydrazinylidene]propanedinitrile

C13H12N6O — CID 169341140

IUPAC2-[(4,4-dimethyl-2-oxo-1,3-dihydroquinazolin-6-yl)hydrazinylidene]propanedinitrile
SMILESCC1(C)NC(=O)Nc2ccc(NN=C(C#N)C#N)cc21
InChIInChI=1S/C13H12N6O/c1-13(2)10-5-8(18-19-9(6-14)7-15)3-4-11(10)16-12(20)17-13/h3-5,18H,1-2H3,(H2,16,17,20)
InChIKeyYKHSTGJTMIPXJR-UHFFFAOYSA-N
MW268.28 g/mol
LogP1.87
Rot. Bonds2

About 2-[(4,4-dimethyl-2-oxo-1,3-dihydroquinazolin-6-yl)hydrazinylidene]propanedinitrile

2-[(4,4-dimethyl-2-oxo-1,3-dihydroquinazolin-6-yl)hydrazinylidene]propanedinitrile (PubChem CID 169341140) has the molecular formula C13H12N6O and a molecular weight of 268.28 g/mol. Its IUPAC name is 2-[(4,4-dimethyl-2-oxo-1,3-dihydroquinazolin-6-yl)hydrazinylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(4,4-dimethyl-2-oxo-1,3-dihydroquinazolin-6-yl)hydrazinylidene]propanedinitrile
PubChem CID169341140
Molecular FormulaC13H12N6O
Molecular Weight268.28 g/mol
Exact Mass268.11
IUPAC Name2-[(4,4-dimethyl-2-oxo-1,3-dihydroquinazolin-6-yl)hydrazinylidene]propanedinitrile
SMILESCC1(C)NC(=O)Nc2ccc(NN=C(C#N)C#N)cc21
InChIInChI=1S/C13H12N6O/c1-13(2)10-5-8(18-19-9(6-14)7-15)3-4-11(10)16-12(20)17-13/h3-5,18H,1-2H3,(H2,16,17,20)
InChIKeyYKHSTGJTMIPXJR-UHFFFAOYSA-N
XLogP1.87
TPSA113.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 51.87
H-Bond Donors ≤ 53
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'}

Analyze 2-[(4,4-dimethyl-2-oxo-1,3-dihydroquinazolin-6-yl)hydrazinylidene]propanedinitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(4,4-dimethyl-2-oxo-1,3-dihydroquinazolin-6-yl)hydrazinylidene]propanedinitrile?
The IUPAC name of 2-[(4,4-dimethyl-2-oxo-1,3-dihydroquinazolin-6-yl)hydrazinylidene]propanedinitrile (CID 169341140) is 2-[(4,4-dimethyl-2-oxo-1,3-dihydroquinazolin-6-yl)hydrazinylidene]propanedinitrile.
What is the SMILES notation for 2-[(4,4-dimethyl-2-oxo-1,3-dihydroquinazolin-6-yl)hydrazinylidene]propanedinitrile?
The canonical SMILES for 2-[(4,4-dimethyl-2-oxo-1,3-dihydroquinazolin-6-yl)hydrazinylidene]propanedinitrile is CC1(C)NC(=O)Nc2ccc(NN=C(C#N)C#N)cc21.
What is the InChIKey of 2-[(4,4-dimethyl-2-oxo-1,3-dihydroquinazolin-6-yl)hydrazinylidene]propanedinitrile?
The InChIKey is YKHSTGJTMIPXJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N6O/c1-13(2)10-5-8(18-19-9(6-14)7-15)3-4-11(10)16-12(20)17-13/h3-5,18H,1-2H3,(H2,16,17,20).
What are the key properties of 2-[(4,4-dimethyl-2-oxo-1,3-dihydroquinazolin-6-yl)hydrazinylidene]propanedinitrile?
2-[(4,4-dimethyl-2-oxo-1,3-dihydroquinazolin-6-yl)hydrazinylidene]propanedinitrile has a molecular weight of 268.28 g/mol, XLogP of 1.87, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,4-dimethyl-2-oxo-1,3-dihydroquinazolin-6-yl)hydrazinylidene]propanedinitrile is sourced from PubChem (CID 169341140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).