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

C16H14ClNO2 — CID 61084623

IUPAC6-[chloro-(2-methylphenyl)methyl]-4H-1,4-benzoxazin-3-one
SMILESCc1ccccc1C(Cl)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C16H14ClNO2/c1-10-4-2-3-5-12(10)16(17)11-6-7-14-13(8-11)18-15(19)9-20-14/h2-8,16H,9H2,1H3,(H,18,19)
InChIKeyHIVVUTXOQPBQCS-UHFFFAOYSA-N
MW287.75 g/mol
LogP3.65
Rot. Bonds2

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

6-[chloro-(2-methylphenyl)methyl]-4H-1,4-benzoxazin-3-one (PubChem CID 61084623) has the molecular formula C16H14ClNO2 and a molecular weight of 287.75 g/mol. Its IUPAC name is 6-[chloro-(2-methylphenyl)methyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[chloro-(2-methylphenyl)methyl]-4H-1,4-benzoxazin-3-one
PubChem CID61084623
Molecular FormulaC16H14ClNO2
Molecular Weight287.75 g/mol
Exact Mass287.07
IUPAC Name6-[chloro-(2-methylphenyl)methyl]-4H-1,4-benzoxazin-3-one
SMILESCc1ccccc1C(Cl)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C16H14ClNO2/c1-10-4-2-3-5-12(10)16(17)11-6-7-14-13(8-11)18-15(19)9-20-14/h2-8,16H,9H2,1H3,(H,18,19)
InChIKeyHIVVUTXOQPBQCS-UHFFFAOYSA-N
XLogP3.65
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.75
LogP ≤ 53.65
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

6-[chloro-(2-methoxyphenyl)methyl]-4H-1,4-benzoxazin-3-one
CID 61084622
6-[1-chloro-2-(2-methylphenyl)ethyl]-4H-1,4-benzoxazin-3-one
CID 61086253
6-[chloro(dimethylamino)methyl]-4H-1,4-benzoxazin-3-one
CID 116915239
6-[chloro-(3-fluorophenyl)methyl]-4H-1,4-benzoxazin-3-one
CID 61084818
6-[chloro-(4-methoxyphenyl)methyl]-4H-1,4-benzoxazin-3-one
CID 61084415
6-[(2-bromo-4-chlorophenyl)-chloromethyl]-4H-1,4-benzoxazin-3-one
CID 107991530
6-[amino-(2,5-dimethylphenyl)methyl]-4H-1,4-benzoxazin-3-one
CID 43342929
6-(1-bromo-2-methylpropyl)-4H-1,4-benzoxazin-3-one
CID 61097770
6-[hydroxy-(2-methoxyphenyl)methyl]-4H-1,4-benzoxazin-3-one
CID 61082603
2-(2-methylphenyl)-N-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]acetamide
CID 38958990
6-(1-chloro-3-methylbutyl)-4H-1,4-benzoxazin-3-one
CID 61085016
6-(1-chloro-2-methylbutyl)-4H-1,4-benzoxazin-3-one
CID 61085852

Frequently Asked Questions

What is the IUPAC name of 6-[chloro-(2-methylphenyl)methyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[chloro-(2-methylphenyl)methyl]-4H-1,4-benzoxazin-3-one (CID 61084623) is 6-[chloro-(2-methylphenyl)methyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[chloro-(2-methylphenyl)methyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[chloro-(2-methylphenyl)methyl]-4H-1,4-benzoxazin-3-one is Cc1ccccc1C(Cl)c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 6-[chloro-(2-methylphenyl)methyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is HIVVUTXOQPBQCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO2/c1-10-4-2-3-5-12(10)16(17)11-6-7-14-13(8-11)18-15(19)9-20-14/h2-8,16H,9H2,1H3,(H,18,19).
What are the key properties of 6-[chloro-(2-methylphenyl)methyl]-4H-1,4-benzoxazin-3-one?
6-[chloro-(2-methylphenyl)methyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 287.75 g/mol, XLogP of 3.65, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[chloro-(2-methylphenyl)methyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 61084623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).