6-(chloromethyl)-4H-1,4-benzoxazin-3-one

C9H8ClNO2 — CID 43121482

IUPAC6-(chloromethyl)-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(CCl)cc2N1
InChIInChI=1S/C9H8ClNO2/c10-4-6-1-2-8-7(3-6)11-9(12)5-13-8/h1-3H,4-5H2,(H,11,12)
InChIKeyRPPPFOLOXVVXGS-UHFFFAOYSA-N
MW197.62 g/mol
LogP1.76
Rot. Bonds1

About 6-(chloromethyl)-4H-1,4-benzoxazin-3-one

6-(chloromethyl)-4H-1,4-benzoxazin-3-one (PubChem CID 43121482) has the molecular formula C9H8ClNO2 and a molecular weight of 197.62 g/mol. Its IUPAC name is 6-(chloromethyl)-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(chloromethyl)-4H-1,4-benzoxazin-3-one
PubChem CID43121482
Molecular FormulaC9H8ClNO2
Molecular Weight197.62 g/mol
Exact Mass197.02
IUPAC Name6-(chloromethyl)-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(CCl)cc2N1
InChIInChI=1S/C9H8ClNO2/c10-4-6-1-2-8-7(3-6)11-9(12)5-13-8/h1-3H,4-5H2,(H,11,12)
InChIKeyRPPPFOLOXVVXGS-UHFFFAOYSA-N
XLogP1.76
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.62
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

6-(3-chloro-2-oxopropyl)-4H-1,4-benzoxazin-3-one
CID 140510759
2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetaldehyde
CID 91313215
6-(2,2-dimethylpropyl)-4H-1,4-benzoxazin-3-one
CID 59743795
N-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]carbamoyl chloride
CID 115194804
2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetohydrazide
CID 19002730
6-[(3,5-dichloroanilino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075278
6-[[(1-methylcyclopropyl)amino]methyl]-4H-1,4-benzoxazin-3-one
CID 103075790
6-[[methyl(methylaminomethyl)amino]methyl]-4H-1,4-benzoxazin-3-one
CID 115227033
6-(3-amino-2-methylpropyl)-4H-1,4-benzoxazin-3-one
CID 116924741
6-[(2,6-dichloroanilino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075638
6-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylmethyl)-4H-1,4-benzoxazin-3-one
CID 11494132
7-(2-chloroethyl)-4H-1,4-benzoxazin-3-one
CID 116994731

Frequently Asked Questions

What is the IUPAC name of 6-(chloromethyl)-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-(chloromethyl)-4H-1,4-benzoxazin-3-one (CID 43121482) is 6-(chloromethyl)-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(chloromethyl)-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(chloromethyl)-4H-1,4-benzoxazin-3-one is O=C1COc2ccc(CCl)cc2N1.
What is the InChIKey of 6-(chloromethyl)-4H-1,4-benzoxazin-3-one?
The InChIKey is RPPPFOLOXVVXGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNO2/c10-4-6-1-2-8-7(3-6)11-9(12)5-13-8/h1-3H,4-5H2,(H,11,12).
What are the key properties of 6-(chloromethyl)-4H-1,4-benzoxazin-3-one?
6-(chloromethyl)-4H-1,4-benzoxazin-3-one has a molecular weight of 197.62 g/mol, XLogP of 1.76, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(chloromethyl)-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 43121482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).