2-(1-chloroethyl)-4aH-quinazolin-4-one

C10H9ClN2O — CID 78260372

IUPAC2-(1-chloroethyl)-4aH-quinazolin-4-one
SMILESCC(Cl)C1=NC(=O)C2C=CC=CC2=N1
InChIInChI=1S/C10H9ClN2O/c1-6(11)9-12-8-5-3-2-4-7(8)10(14)13-9/h2-7H,1H3
InChIKeyYOAQCYJXMNCCGV-UHFFFAOYSA-N
MW208.65 g/mol
LogP1.74
Rot. Bonds1

About 2-(1-chloroethyl)-4aH-quinazolin-4-one

2-(1-chloroethyl)-4aH-quinazolin-4-one (PubChem CID 78260372) has the molecular formula C10H9ClN2O and a molecular weight of 208.65 g/mol. Its IUPAC name is 2-(1-chloroethyl)-4aH-quinazolin-4-one.

Molecular Properties

Compound Name2-(1-chloroethyl)-4aH-quinazolin-4-one
PubChem CID78260372
Molecular FormulaC10H9ClN2O
Molecular Weight208.65 g/mol
Exact Mass208.04
IUPAC Name2-(1-chloroethyl)-4aH-quinazolin-4-one
SMILESCC(Cl)C1=NC(=O)C2C=CC=CC2=N1
InChIInChI=1S/C10H9ClN2O/c1-6(11)9-12-8-5-3-2-4-7(8)10(14)13-9/h2-7H,1H3
InChIKeyYOAQCYJXMNCCGV-UHFFFAOYSA-N
XLogP1.74
TPSA41.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.65
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(1-chloroethyl)-4aH-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

Related Compounds

2-chloro-7-fluoro-4aH-quinazolin-4-one
CID 71302517
2-chloro-6-fluoro-4aH-quinazolin-4-one
CID 71650346
7-fluoro-2-methyl-4aH-quinazolin-4-one
CID 75216199
5-chloro-2-(trifluoromethyl)-4aH-quinazolin-4-one
CID 77218590
6-fluoro-2-methyl-4aH-quinazolin-4-one
CID 91668361
6-chloro-2-(trifluoromethyl)-4aH-quinazolin-4-one
CID 138059330
2-methyl-4aH-quinazolin-4-one
CID 57310190
2-ethyl-4aH-quinazolin-4-one
CID 77520332
2-chloro-4aH-quinazolin-4-one
CID 77520340
4-oxo-4aH-quinazoline-2-carbonitrile
CID 86052507
4aH-quinazolin-4-one;ethane
CID 91370699
2-acetyl-4aH-quinazolin-4-one
CID 24871174

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-4aH-quinazolin-4-one?
The IUPAC name of 2-(1-chloroethyl)-4aH-quinazolin-4-one (CID 78260372) is 2-(1-chloroethyl)-4aH-quinazolin-4-one.
What is the SMILES notation for 2-(1-chloroethyl)-4aH-quinazolin-4-one?
The canonical SMILES for 2-(1-chloroethyl)-4aH-quinazolin-4-one is CC(Cl)C1=NC(=O)C2C=CC=CC2=N1.
What is the InChIKey of 2-(1-chloroethyl)-4aH-quinazolin-4-one?
The InChIKey is YOAQCYJXMNCCGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN2O/c1-6(11)9-12-8-5-3-2-4-7(8)10(14)13-9/h2-7H,1H3.
What are the key properties of 2-(1-chloroethyl)-4aH-quinazolin-4-one?
2-(1-chloroethyl)-4aH-quinazolin-4-one has a molecular weight of 208.65 g/mol, XLogP of 1.74, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-4aH-quinazolin-4-one is sourced from PubChem (CID 78260372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).