3-(2-chloroethyl)-3,4-dihydro-4-methyl-2(1H)-quinazolinone

C11H13ClN2O — CID 13476546

IUPAC3-(2-chloroethyl)-4-methyl-1,4-dihydroquinazolin-2-one
SMILESCC1C2=CC=CC=C2NC(=O)N1CCCl
InChIInChI=1S/C11H13ClN2O/c1-8-9-4-2-3-5-10(9)13-11(15)14(8)7-6-12/h2-5,8H,6-7H2,1H3,(H,13,15)
InChIKeyJLNXVLFNONDLMF-UHFFFAOYSA-N
MW224.68 g/mol
LogP1.70
Rot. Bonds2

About 3-(2-chloroethyl)-3,4-dihydro-4-methyl-2(1H)-quinazolinone

3-(2-chloroethyl)-3,4-dihydro-4-methyl-2(1H)-quinazolinone (PubChem CID 13476546) has the molecular formula C11H13ClN2O and a molecular weight of 224.68 g/mol. Its IUPAC name is 3-(2-chloroethyl)-4-methyl-1,4-dihydroquinazolin-2-one.

Molecular Properties

Compound Name3-(2-chloroethyl)-3,4-dihydro-4-methyl-2(1H)-quinazolinone
PubChem CID13476546
Molecular FormulaC11H13ClN2O
Molecular Weight224.68 g/mol
Exact Mass224.07
IUPAC Name3-(2-chloroethyl)-4-methyl-1,4-dihydroquinazolin-2-one
SMILESCC1C2=CC=CC=C2NC(=O)N1CCCl
InChIInChI=1S/C11H13ClN2O/c1-8-9-4-2-3-5-10(9)13-11(15)14(8)7-6-12/h2-5,8H,6-7H2,1H3,(H,13,15)
InChIKeyJLNXVLFNONDLMF-UHFFFAOYSA-N
XLogP1.70
TPSA32.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity247

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.68
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3,4-Dihydro-3-methyl-2(1H)-quinazolinone
CID 3846558
2-Chloro-1-(1,2,3,4-tetrahydroquinolin-1-yl)ethan-1-one
CID 240137
1-(2-Chloroethyl)-3-(p-tolyl)urea
CID 265059
2-Chloro-1-(6-fluoro-2-methyl-3,4-dihydroquinolin-1(2H)-yl)ethan-1-one
CID 3155802
N-(2,3-dimethylphenyl)-3,4-dihydroisoquinoline-2(1H)-carboxamide
CID 3840885
N-(2-ethylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 3869589
1-Cyclohexyl-3-(2-ethylphenyl)urea
CID 853789
N-(2-methylphenyl)-N'-[3-(4-methylpiperazin-1-yl)propyl]urea
CID 2222200
Urea, 1-(2-chloroethyl)-3-(m-tolyl)-
CID 97216
Urea, 1-(2-chloroethyl)-3-(p-ethylphenyl)-
CID 267830
1,1-Dibutyl-3-(O-tolyl)urea
CID 4196308
1,2,3,4-Tetrahydroquinazolin-2-one
CID 12360756

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloroethyl)-3,4-dihydro-4-methyl-2(1H)-quinazolinone?
The IUPAC name of 3-(2-chloroethyl)-3,4-dihydro-4-methyl-2(1H)-quinazolinone (CID 13476546) is 3-(2-chloroethyl)-4-methyl-1,4-dihydroquinazolin-2-one.
What is the SMILES notation for 3-(2-chloroethyl)-3,4-dihydro-4-methyl-2(1H)-quinazolinone?
The canonical SMILES for 3-(2-chloroethyl)-3,4-dihydro-4-methyl-2(1H)-quinazolinone is CC1C2=CC=CC=C2NC(=O)N1CCCl.
What is the InChIKey of 3-(2-chloroethyl)-3,4-dihydro-4-methyl-2(1H)-quinazolinone?
The InChIKey is JLNXVLFNONDLMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O/c1-8-9-4-2-3-5-10(9)13-11(15)14(8)7-6-12/h2-5,8H,6-7H2,1H3,(H,13,15).
What are the key properties of 3-(2-chloroethyl)-3,4-dihydro-4-methyl-2(1H)-quinazolinone?
3-(2-chloroethyl)-3,4-dihydro-4-methyl-2(1H)-quinazolinone has a molecular weight of 224.68 g/mol, XLogP of 1.70, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloroethyl)-3,4-dihydro-4-methyl-2(1H)-quinazolinone is sourced from PubChem (CID 13476546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).