2-[3-(chloromethyl)phenyl]-6-methyl-3,1-benzoxazin-4-one

C16H12ClNO2 — CID 2795385

IUPAC2-[3-(chloromethyl)phenyl]-6-methyl-3,1-benzoxazin-4-one
SMILESCc1ccc2nc(-c3cccc(CCl)c3)oc(=O)c2c1
InChIInChI=1S/C16H12ClNO2/c1-10-5-6-14-13(7-10)16(19)20-15(18-14)12-4-2-3-11(8-12)9-17/h2-8H,9H2,1H3
InChIKeyVBKBGUGLHHTLQT-UHFFFAOYSA-N
MW285.73 g/mol
LogP3.90
Rot. Bonds2

About 2-[3-(chloromethyl)phenyl]-6-methyl-3,1-benzoxazin-4-one

2-[3-(chloromethyl)phenyl]-6-methyl-3,1-benzoxazin-4-one (PubChem CID 2795385) has the molecular formula C16H12ClNO2 and a molecular weight of 285.73 g/mol. Its IUPAC name is 2-[3-(chloromethyl)phenyl]-6-methyl-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name2-[3-(chloromethyl)phenyl]-6-methyl-3,1-benzoxazin-4-one
PubChem CID2795385
Molecular FormulaC16H12ClNO2
Molecular Weight285.73 g/mol
Exact Mass285.06
IUPAC Name2-[3-(chloromethyl)phenyl]-6-methyl-3,1-benzoxazin-4-one
SMILESCc1ccc2nc(-c3cccc(CCl)c3)oc(=O)c2c1
InChIInChI=1S/C16H12ClNO2/c1-10-5-6-14-13(7-10)16(19)20-15(18-14)12-4-2-3-11(8-12)9-17/h2-8H,9H2,1H3
InChIKeyVBKBGUGLHHTLQT-UHFFFAOYSA-N
XLogP3.90
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(chloromethyl)phenyl]-6-methyl-3,1-benzoxazin-4-one?
The IUPAC name of 2-[3-(chloromethyl)phenyl]-6-methyl-3,1-benzoxazin-4-one (CID 2795385) is 2-[3-(chloromethyl)phenyl]-6-methyl-3,1-benzoxazin-4-one.
What is the SMILES notation for 2-[3-(chloromethyl)phenyl]-6-methyl-3,1-benzoxazin-4-one?
The canonical SMILES for 2-[3-(chloromethyl)phenyl]-6-methyl-3,1-benzoxazin-4-one is Cc1ccc2nc(-c3cccc(CCl)c3)oc(=O)c2c1.
What is the InChIKey of 2-[3-(chloromethyl)phenyl]-6-methyl-3,1-benzoxazin-4-one?
The InChIKey is VBKBGUGLHHTLQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO2/c1-10-5-6-14-13(7-10)16(19)20-15(18-14)12-4-2-3-11(8-12)9-17/h2-8H,9H2,1H3.
What are the key properties of 2-[3-(chloromethyl)phenyl]-6-methyl-3,1-benzoxazin-4-one?
2-[3-(chloromethyl)phenyl]-6-methyl-3,1-benzoxazin-4-one has a molecular weight of 285.73 g/mol, XLogP of 3.90, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(chloromethyl)phenyl]-6-methyl-3,1-benzoxazin-4-one is sourced from PubChem (CID 2795385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).