2-[(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-3H-quinazolin-4-one

C16H12N4O3 — CID 135433312

IUPAC2-[(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(N/N=C\c2ccc3c(c2)OCO3)nc2ccccc12
InChIInChI=1S/C16H12N4O3/c21-15-11-3-1-2-4-12(11)18-16(19-15)20-17-8-10-5-6-13-14(7-10)23-9-22-13/h1-8H,9H2,(H2,18,19,20,21)/b17-8-
InChIKeyWKFVLJNBVDIFND-IUXPMGMMSA-N
MW308.30 g/mol
LogP2.10
Rot. Bonds3

About 2-[(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-3H-quinazolin-4-one

2-[(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-3H-quinazolin-4-one (PubChem CID 135433312) has the molecular formula C16H12N4O3 and a molecular weight of 308.30 g/mol. Its IUPAC name is 2-[(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-3H-quinazolin-4-one
PubChem CID135433312
Molecular FormulaC16H12N4O3
Molecular Weight308.30 g/mol
Exact Mass308.09
IUPAC Name2-[(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(N/N=C\c2ccc3c(c2)OCO3)nc2ccccc12
InChIInChI=1S/C16H12N4O3/c21-15-11-3-1-2-4-12(11)18-16(19-15)20-17-8-10-5-6-13-14(7-10)23-9-22-13/h1-8H,9H2,(H2,18,19,20,21)/b17-8-
InChIKeyWKFVLJNBVDIFND-IUXPMGMMSA-N
XLogP2.10
TPSA88.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.30
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-3H-quinazolin-4-one 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-[(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-3H-quinazolin-4-one (CID 135433312) is 2-[(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-3H-quinazolin-4-one is O=c1[nH]c(N/N=C\c2ccc3c(c2)OCO3)nc2ccccc12.
What is the InChIKey of 2-[(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-3H-quinazolin-4-one?
The InChIKey is WKFVLJNBVDIFND-IUXPMGMMSA-N. The full InChI is InChI=1S/C16H12N4O3/c21-15-11-3-1-2-4-12(11)18-16(19-15)20-17-8-10-5-6-13-14(7-10)23-9-22-13/h1-8H,9H2,(H2,18,19,20,21)/b17-8-.
What are the key properties of 2-[(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-3H-quinazolin-4-one?
2-[(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-3H-quinazolin-4-one has a molecular weight of 308.30 g/mol, XLogP of 2.10, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135433312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).