3-methyl-1,4-benzoxazin-2-one

C9H7NO2 — CID 24302

IUPAC3-methyl-1,4-benzoxazin-2-one
SMILESCc1nc2ccccc2oc1=O
InChIInChI=1S/C9H7NO2/c1-6-9(11)12-8-5-3-2-4-7(8)10-6/h2-5H,1H3
InChIKeyPEEMVDRTQBESEN-UHFFFAOYSA-N
MW161.16 g/mol
LogP1.50
Rot. Bonds

About 3-methyl-1,4-benzoxazin-2-one

3-methyl-1,4-benzoxazin-2-one (PubChem CID 24302) has the molecular formula C9H7NO2 and a molecular weight of 161.16 g/mol. Its IUPAC name is 3-methyl-1,4-benzoxazin-2-one.

Molecular Properties

Compound Name3-methyl-1,4-benzoxazin-2-one
PubChem CID24302
Molecular FormulaC9H7NO2
Molecular Weight161.16 g/mol
Exact Mass161.05
IUPAC Name3-methyl-1,4-benzoxazin-2-one
SMILESCc1nc2ccccc2oc1=O
InChIInChI=1S/C9H7NO2/c1-6-9(11)12-8-5-3-2-4-7(8)10-6/h2-5H,1H3
InChIKeyPEEMVDRTQBESEN-UHFFFAOYSA-N
XLogP1.50
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.16
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1,4-benzoxazin-2-one?
The IUPAC name of 3-methyl-1,4-benzoxazin-2-one (CID 24302) is 3-methyl-1,4-benzoxazin-2-one.
What is the SMILES notation for 3-methyl-1,4-benzoxazin-2-one?
The canonical SMILES for 3-methyl-1,4-benzoxazin-2-one is Cc1nc2ccccc2oc1=O.
What is the InChIKey of 3-methyl-1,4-benzoxazin-2-one?
The InChIKey is PEEMVDRTQBESEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO2/c1-6-9(11)12-8-5-3-2-4-7(8)10-6/h2-5H,1H3.
What are the key properties of 3-methyl-1,4-benzoxazin-2-one?
3-methyl-1,4-benzoxazin-2-one has a molecular weight of 161.16 g/mol, XLogP of 1.50, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1,4-benzoxazin-2-one is sourced from PubChem (CID 24302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).