2-(2-chloroethyl)-2,3-dihydro-1,3-benzoxazin-4-one

C10H10ClNO2 — CID 8602

💊View drug profile → chlorthenoxazine
IUPAC2-(2-chloroethyl)-2,3-dihydro-1,3-benzoxazin-4-one
SMILESO=C1NC(CCCl)Oc2ccccc21
InChIInChI=1S/C10H10ClNO2/c11-6-5-9-12-10(13)7-3-1-2-4-8(7)14-9/h1-4,9H,5-6H2,(H,12,13)
InChIKeyYEKMWXFHPZBZLR-UHFFFAOYSA-N
MW211.65 g/mol
LogP1.76
Rot. Bonds2

About 2-(2-chloroethyl)-2,3-dihydro-1,3-benzoxazin-4-one

2-(2-chloroethyl)-2,3-dihydro-1,3-benzoxazin-4-one (PubChem CID 8602) has the molecular formula C10H10ClNO2 and a molecular weight of 211.65 g/mol. Its IUPAC name is 2-(2-chloroethyl)-2,3-dihydro-1,3-benzoxazin-4-one.

Molecular Properties

Compound Name2-(2-chloroethyl)-2,3-dihydro-1,3-benzoxazin-4-one
PubChem CID8602
Molecular FormulaC10H10ClNO2
Molecular Weight211.65 g/mol
Exact Mass211.04
IUPAC Name2-(2-chloroethyl)-2,3-dihydro-1,3-benzoxazin-4-one
SMILESO=C1NC(CCCl)Oc2ccccc21
InChIInChI=1S/C10H10ClNO2/c11-6-5-9-12-10(13)7-3-1-2-4-8(7)14-9/h1-4,9H,5-6H2,(H,12,13)
InChIKeyYEKMWXFHPZBZLR-UHFFFAOYSA-N
XLogP1.76
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.65
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-ethoxy-N-{2-[(2-ethoxybenzoyl)amino]ethyl}benzamide
CID 1769368
2-Methoxy-N-(phenylmethyl)benzamide
CID 700577
3-(4-oxo-2H-1,3-benzoxazin-3-yl)propyl nitrate
CID 9992378
spiro[3H-1,3-benzoxazine-2,1'-cyclopentane]-4-one
CID 578159
2-hydroxy-N-(2-phenoxyethyl)benzamide
CID 2289475
7-Fluoro-3,4-dihydro-1,4-benzoxazepin-5(2H)-one
CID 55250652
2,3,4,5-Tetrahydro-1,4-benzoxazepin-5-one
CID 340629
2,2-dimethyl-3,4-dihydro-2H-1,3-benzoxazin-4-one
CID 717428
2-(2,4-dichlorophenyl)-2,3-dihydro-4H-1,3-benzoxazin-4-one
CID 3107223
2-(4-Propan-2-ylphenyl)-2,3-dihydro-1,3-benzoxazin-4-one
CID 5044994
2-(3-Chloro-phenyl)-2,3-dihydro-benzo[e][1,3]oxazin-4-one
CID 6489064
Butyric acid 3-(4-oxo-3,4-dihydro-2H-benzo[e][1,3]oxazin-2-yl)-phenyl ester
CID 6489091

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-2,3-dihydro-1,3-benzoxazin-4-one?
The IUPAC name of 2-(2-chloroethyl)-2,3-dihydro-1,3-benzoxazin-4-one (CID 8602) is 2-(2-chloroethyl)-2,3-dihydro-1,3-benzoxazin-4-one.
What is the SMILES notation for 2-(2-chloroethyl)-2,3-dihydro-1,3-benzoxazin-4-one?
The canonical SMILES for 2-(2-chloroethyl)-2,3-dihydro-1,3-benzoxazin-4-one is O=C1NC(CCCl)Oc2ccccc21.
What is the InChIKey of 2-(2-chloroethyl)-2,3-dihydro-1,3-benzoxazin-4-one?
The InChIKey is YEKMWXFHPZBZLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNO2/c11-6-5-9-12-10(13)7-3-1-2-4-8(7)14-9/h1-4,9H,5-6H2,(H,12,13).
What are the key properties of 2-(2-chloroethyl)-2,3-dihydro-1,3-benzoxazin-4-one?
2-(2-chloroethyl)-2,3-dihydro-1,3-benzoxazin-4-one has a molecular weight of 211.65 g/mol, XLogP of 1.76, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-2,3-dihydro-1,3-benzoxazin-4-one is sourced from PubChem (CID 8602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).