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

C15H12ClNO2 — CID 1088409

IUPAC4-[(4-chlorophenyl)methyl]-1,4-benzoxazin-3-one
SMILESO=C1COc2ccccc2N1Cc1ccc(Cl)cc1
InChIInChI=1S/C15H12ClNO2/c16-12-7-5-11(6-8-12)9-17-13-3-1-2-4-14(13)19-10-15(17)18/h1-8H,9-10H2
InChIKeyMDRAALSOUGAKBB-UHFFFAOYSA-N
MW273.72 g/mol
LogP3.27
Rot. Bonds2

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

4-[(4-chlorophenyl)methyl]-1,4-benzoxazin-3-one (PubChem CID 1088409) has the molecular formula C15H12ClNO2 and a molecular weight of 273.72 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methyl]-1,4-benzoxazin-3-one
PubChem CID1088409
Molecular FormulaC15H12ClNO2
Molecular Weight273.72 g/mol
Exact Mass273.06
IUPAC Name4-[(4-chlorophenyl)methyl]-1,4-benzoxazin-3-one
SMILESO=C1COc2ccccc2N1Cc1ccc(Cl)cc1
InChIInChI=1S/C15H12ClNO2/c16-12-7-5-11(6-8-12)9-17-13-3-1-2-4-14(13)19-10-15(17)18/h1-8H,9-10H2
InChIKeyMDRAALSOUGAKBB-UHFFFAOYSA-N
XLogP3.27
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.72
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methyl]-1,4-benzoxazin-3-one?
The IUPAC name of 4-[(4-chlorophenyl)methyl]-1,4-benzoxazin-3-one (CID 1088409) is 4-[(4-chlorophenyl)methyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[(4-chlorophenyl)methyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[(4-chlorophenyl)methyl]-1,4-benzoxazin-3-one is O=C1COc2ccccc2N1Cc1ccc(Cl)cc1.
What is the InChIKey of 4-[(4-chlorophenyl)methyl]-1,4-benzoxazin-3-one?
The InChIKey is MDRAALSOUGAKBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNO2/c16-12-7-5-11(6-8-12)9-17-13-3-1-2-4-14(13)19-10-15(17)18/h1-8H,9-10H2.
What are the key properties of 4-[(4-chlorophenyl)methyl]-1,4-benzoxazin-3-one?
4-[(4-chlorophenyl)methyl]-1,4-benzoxazin-3-one has a molecular weight of 273.72 g/mol, XLogP of 3.27, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 1088409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).