2-(chloromethyl)-3H-quinazolin-4-one

C9H7ClN2O — CID 135417374

IUPAC2-(chloromethyl)-3H-quinazolin-4-one
SMILESO=c1[nH]c(CCl)nc2ccccc12
InChIInChI=1S/C9H7ClN2O/c10-5-8-11-7-4-2-1-3-6(7)9(13)12-8/h1-4H,5H2,(H,11,12,13)
InChIKeyKSLWZHWJFFDMMK-UHFFFAOYSA-N
MW194.62 g/mol
LogP1.66
Rot. Bonds1

About 2-(chloromethyl)-3H-quinazolin-4-one

2-(chloromethyl)-3H-quinazolin-4-one (PubChem CID 135417374) has the molecular formula C9H7ClN2O and a molecular weight of 194.62 g/mol. Its IUPAC name is 2-(chloromethyl)-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-(chloromethyl)-3H-quinazolin-4-one
PubChem CID135417374
Molecular FormulaC9H7ClN2O
Molecular Weight194.62 g/mol
Exact Mass194.02
IUPAC Name2-(chloromethyl)-3H-quinazolin-4-one
SMILESO=c1[nH]c(CCl)nc2ccccc12
InChIInChI=1S/C9H7ClN2O/c10-5-8-11-7-4-2-1-3-6(7)9(13)12-8/h1-4H,5H2,(H,11,12,13)
InChIKeyKSLWZHWJFFDMMK-UHFFFAOYSA-N
XLogP1.66
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.62
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(chloromethyl)-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

Related Compounds

4(1H)-Quinazolinone
CID 135408753
2-Methyl-4(3H)-quinazolinone
CID 135400457
2-Amino-3,4-dihydroquinazolin-4-one
CID 135403814
4(3H)-Quinazolinone, 2-methyl-3-(2-methylphenyl)-, hydrochloride (1:1)
CID 63196
2-Phenyl-4(3H)-Quinazolinone
CID 135400456
5-Chloro-2-methylquinazolin-4(3H)-one
CID 135875707
3-(4-Oxo-3,4-dihydro-quinazolin-2-yl)-propionic acid
CID 135449434
2-(Trifluoromethyl)-3,4-dihydroquinazolin-4-one
CID 135415531
Glycosminine
CID 135426527
2-(4-Aminophenyl)-3,4-Dihydroquinazolin-4-One
CID 135416131
2-(4-Methylphenyl)quinazolin-4(3H)-one
CID 135452109
11H-Pyrido(2,1-b)quinazolin-11-one
CID 68478

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-3H-quinazolin-4-one?
The IUPAC name of 2-(chloromethyl)-3H-quinazolin-4-one (CID 135417374) is 2-(chloromethyl)-3H-quinazolin-4-one.
What is the SMILES notation for 2-(chloromethyl)-3H-quinazolin-4-one?
The canonical SMILES for 2-(chloromethyl)-3H-quinazolin-4-one is O=c1[nH]c(CCl)nc2ccccc12.
What is the InChIKey of 2-(chloromethyl)-3H-quinazolin-4-one?
The InChIKey is KSLWZHWJFFDMMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN2O/c10-5-8-11-7-4-2-1-3-6(7)9(13)12-8/h1-4H,5H2,(H,11,12,13).
What are the key properties of 2-(chloromethyl)-3H-quinazolin-4-one?
2-(chloromethyl)-3H-quinazolin-4-one has a molecular weight of 194.62 g/mol, XLogP of 1.66, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-3H-quinazolin-4-one is sourced from PubChem (CID 135417374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).