6-[1-chloro-2-(2-methylphenyl)ethyl]-4H-1,4-benzoxazin-3-one

C17H16ClNO2 — CID 61086253

IUPAC6-[1-chloro-2-(2-methylphenyl)ethyl]-4H-1,4-benzoxazin-3-one
SMILESCc1ccccc1CC(Cl)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C17H16ClNO2/c1-11-4-2-3-5-12(11)8-14(18)13-6-7-16-15(9-13)19-17(20)10-21-16/h2-7,9,14H,8,10H2,1H3,(H,19,20)
InChIKeyQRVJIHKBSXFBBG-UHFFFAOYSA-N
MW301.77 g/mol
LogP3.85
Rot. Bonds3

About 6-[1-chloro-2-(2-methylphenyl)ethyl]-4H-1,4-benzoxazin-3-one

6-[1-chloro-2-(2-methylphenyl)ethyl]-4H-1,4-benzoxazin-3-one (PubChem CID 61086253) has the molecular formula C17H16ClNO2 and a molecular weight of 301.77 g/mol. Its IUPAC name is 6-[1-chloro-2-(2-methylphenyl)ethyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[1-chloro-2-(2-methylphenyl)ethyl]-4H-1,4-benzoxazin-3-one
PubChem CID61086253
Molecular FormulaC17H16ClNO2
Molecular Weight301.77 g/mol
Exact Mass301.09
IUPAC Name6-[1-chloro-2-(2-methylphenyl)ethyl]-4H-1,4-benzoxazin-3-one
SMILESCc1ccccc1CC(Cl)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C17H16ClNO2/c1-11-4-2-3-5-12(11)8-14(18)13-6-7-16-15(9-13)19-17(20)10-21-16/h2-7,9,14H,8,10H2,1H3,(H,19,20)
InChIKeyQRVJIHKBSXFBBG-UHFFFAOYSA-N
XLogP3.85
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.77
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-[1-chloro-2-(2-methylphenyl)ethyl]-4H-1,4-benzoxazin-3-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

6-[chloro-(2-methylphenyl)methyl]-4H-1,4-benzoxazin-3-one
CID 61084623
6-[1-chloro-2-(3-fluorophenyl)ethyl]-4H-1,4-benzoxazin-3-one
CID 61086056
6-(1-chloro-3-methylbutyl)-4H-1,4-benzoxazin-3-one
CID 61085016
2-(2-methylphenyl)-N-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]acetamide
CID 38958990
6-[(2-methylphenyl)methylamino]-4H-1,4-benzoxazin-3-one
CID 28651570
6-(1-chlorooctyl)-4H-1,4-benzoxazin-3-one
CID 63436729
6-[chloro(dimethylamino)methyl]-4H-1,4-benzoxazin-3-one
CID 116915239
6-(1-chloro-2-methylbutyl)-4H-1,4-benzoxazin-3-one
CID 61085852
6-[1-chloro-3-(oxolan-2-yl)propyl]-4H-1,4-benzoxazin-3-one
CID 65158057
6-[chloro-(3-fluorophenyl)methyl]-4H-1,4-benzoxazin-3-one
CID 61084818
6-[chloro-(2-methoxyphenyl)methyl]-4H-1,4-benzoxazin-3-one
CID 61084622
6-[(1R)-1-hydroxyethyl]-4H-1,4-benzoxazin-3-one
CID 47003494

Frequently Asked Questions

What is the IUPAC name of 6-[1-chloro-2-(2-methylphenyl)ethyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[1-chloro-2-(2-methylphenyl)ethyl]-4H-1,4-benzoxazin-3-one (CID 61086253) is 6-[1-chloro-2-(2-methylphenyl)ethyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[1-chloro-2-(2-methylphenyl)ethyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[1-chloro-2-(2-methylphenyl)ethyl]-4H-1,4-benzoxazin-3-one is Cc1ccccc1CC(Cl)c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 6-[1-chloro-2-(2-methylphenyl)ethyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is QRVJIHKBSXFBBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO2/c1-11-4-2-3-5-12(11)8-14(18)13-6-7-16-15(9-13)19-17(20)10-21-16/h2-7,9,14H,8,10H2,1H3,(H,19,20).
What are the key properties of 6-[1-chloro-2-(2-methylphenyl)ethyl]-4H-1,4-benzoxazin-3-one?
6-[1-chloro-2-(2-methylphenyl)ethyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 301.77 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-chloro-2-(2-methylphenyl)ethyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 61086253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).