4-[(2-chlorophenyl)methyl]-2-methyl-1,4-benzoxazin-3-one

C16H14ClNO2 — CID 653539

IUPAC4-[(2-chlorophenyl)methyl]-2-methyl-1,4-benzoxazin-3-one
SMILESCC1Oc2ccccc2N(Cc2ccccc2Cl)C1=O
InChIInChI=1S/C16H14ClNO2/c1-11-16(19)18(10-12-6-2-3-7-13(12)17)14-8-4-5-9-15(14)20-11/h2-9,11H,10H2,1H3
InChIKeyXESORBQACFGSND-UHFFFAOYSA-N
MW287.75 g/mol
LogP3.65
Rot. Bonds2

About 4-[(2-chlorophenyl)methyl]-2-methyl-1,4-benzoxazin-3-one

4-[(2-chlorophenyl)methyl]-2-methyl-1,4-benzoxazin-3-one (PubChem CID 653539) has the molecular formula C16H14ClNO2 and a molecular weight of 287.75 g/mol. Its IUPAC name is 4-[(2-chlorophenyl)methyl]-2-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[(2-chlorophenyl)methyl]-2-methyl-1,4-benzoxazin-3-one
PubChem CID653539
Molecular FormulaC16H14ClNO2
Molecular Weight287.75 g/mol
Exact Mass287.07
IUPAC Name4-[(2-chlorophenyl)methyl]-2-methyl-1,4-benzoxazin-3-one
SMILESCC1Oc2ccccc2N(Cc2ccccc2Cl)C1=O
InChIInChI=1S/C16H14ClNO2/c1-11-16(19)18(10-12-6-2-3-7-13(12)17)14-8-4-5-9-15(14)20-11/h2-9,11H,10H2,1H3
InChIKeyXESORBQACFGSND-UHFFFAOYSA-N
XLogP3.65
TPSA29.54 Ų
H-Bond Donors
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 ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-chlorophenyl)methyl]-2-methyl-1,4-benzoxazin-3-one?
The IUPAC name of 4-[(2-chlorophenyl)methyl]-2-methyl-1,4-benzoxazin-3-one (CID 653539) is 4-[(2-chlorophenyl)methyl]-2-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[(2-chlorophenyl)methyl]-2-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[(2-chlorophenyl)methyl]-2-methyl-1,4-benzoxazin-3-one is CC1Oc2ccccc2N(Cc2ccccc2Cl)C1=O.
What is the InChIKey of 4-[(2-chlorophenyl)methyl]-2-methyl-1,4-benzoxazin-3-one?
The InChIKey is XESORBQACFGSND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO2/c1-11-16(19)18(10-12-6-2-3-7-13(12)17)14-8-4-5-9-15(14)20-11/h2-9,11H,10H2,1H3.
What are the key properties of 4-[(2-chlorophenyl)methyl]-2-methyl-1,4-benzoxazin-3-one?
4-[(2-chlorophenyl)methyl]-2-methyl-1,4-benzoxazin-3-one has a molecular weight of 287.75 g/mol, XLogP of 3.65, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chlorophenyl)methyl]-2-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 653539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).