4-[3-(chloromethyl)benzoyl]-1,3-dihydroquinoxalin-2-one

C16H13ClN2O2 — CID 43156396

IUPAC4-[3-(chloromethyl)benzoyl]-1,3-dihydroquinoxalin-2-one
SMILESO=C1CN(C(=O)c2cccc(CCl)c2)c2ccccc2N1
InChIInChI=1S/C16H13ClN2O2/c17-9-11-4-3-5-12(8-11)16(21)19-10-15(20)18-13-6-1-2-7-14(13)19/h1-8H,9-10H2,(H,18,20)
InChIKeyHXVSDWDUJZKRJR-UHFFFAOYSA-N
MW300.75 g/mol
LogP3.02
Rot. Bonds2

About 4-[3-(chloromethyl)benzoyl]-1,3-dihydroquinoxalin-2-one

4-[3-(chloromethyl)benzoyl]-1,3-dihydroquinoxalin-2-one (PubChem CID 43156396) has the molecular formula C16H13ClN2O2 and a molecular weight of 300.75 g/mol. Its IUPAC name is 4-[3-(chloromethyl)benzoyl]-1,3-dihydroquinoxalin-2-one.

Molecular Properties

Compound Name4-[3-(chloromethyl)benzoyl]-1,3-dihydroquinoxalin-2-one
PubChem CID43156396
Molecular FormulaC16H13ClN2O2
Molecular Weight300.75 g/mol
Exact Mass300.07
IUPAC Name4-[3-(chloromethyl)benzoyl]-1,3-dihydroquinoxalin-2-one
SMILESO=C1CN(C(=O)c2cccc(CCl)c2)c2ccccc2N1
InChIInChI=1S/C16H13ClN2O2/c17-9-11-4-3-5-12(8-11)16(21)19-10-15(20)18-13-6-1-2-7-14(13)19/h1-8H,9-10H2,(H,18,20)
InChIKeyHXVSDWDUJZKRJR-UHFFFAOYSA-N
XLogP3.02
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.75
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[3-(chloromethyl)benzoyl]-1,3-dihydroquinoxalin-2-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-[4-(chloromethyl)benzoyl]-1,3-dihydroquinoxalin-2-one
CID 43333513
4-[3-(methoxymethyl)benzoyl]-1,3-dihydroquinoxalin-2-one
CID 26263034
4-[3-(morpholin-4-ylmethyl)benzoyl]-1,3-dihydroquinoxalin-2-one
CID 30398183
4-(3-fluorobenzoyl)-1,3-dihydroquinoxalin-2-one
CID 3159804
4-(3-methylsulfanylbenzoyl)-1,3-dihydroquinoxalin-2-one
CID 16863988
1-[4-(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)phenyl]-2-phenylethane-1,2-dione
CID 2445640
4-(3,4-dihydroxybenzoyl)-1,3-dihydroquinoxalin-2-one
CID 103956224
4-[3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]benzoyl]-1,3-dihydroquinoxalin-2-one
CID 38098863
4-bromo-N-methyl-N-[[3-(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)phenyl]methyl]benzenesulfonamide
CID 59700592
4-(3-chloro-4-methylbenzoyl)-1,3-dihydroquinoxalin-2-one
CID 63195251
4-(4-bromo-3-chlorobenzoyl)-1,3-dihydroquinoxalin-2-one
CID 80948248
3-(cyanomethyl)-N-[4-(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)phenyl]benzamide
CID 78891272

Frequently Asked Questions

What is the IUPAC name of 4-[3-(chloromethyl)benzoyl]-1,3-dihydroquinoxalin-2-one?
The IUPAC name of 4-[3-(chloromethyl)benzoyl]-1,3-dihydroquinoxalin-2-one (CID 43156396) is 4-[3-(chloromethyl)benzoyl]-1,3-dihydroquinoxalin-2-one.
What is the SMILES notation for 4-[3-(chloromethyl)benzoyl]-1,3-dihydroquinoxalin-2-one?
The canonical SMILES for 4-[3-(chloromethyl)benzoyl]-1,3-dihydroquinoxalin-2-one is O=C1CN(C(=O)c2cccc(CCl)c2)c2ccccc2N1.
What is the InChIKey of 4-[3-(chloromethyl)benzoyl]-1,3-dihydroquinoxalin-2-one?
The InChIKey is HXVSDWDUJZKRJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O2/c17-9-11-4-3-5-12(8-11)16(21)19-10-15(20)18-13-6-1-2-7-14(13)19/h1-8H,9-10H2,(H,18,20).
What are the key properties of 4-[3-(chloromethyl)benzoyl]-1,3-dihydroquinoxalin-2-one?
4-[3-(chloromethyl)benzoyl]-1,3-dihydroquinoxalin-2-one has a molecular weight of 300.75 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(chloromethyl)benzoyl]-1,3-dihydroquinoxalin-2-one is sourced from PubChem (CID 43156396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).