2-methyl-6-(3-methylphenyl)-4H-1,4-benzoxazin-3-one

C16H15NO2 — CID 117001112

IUPAC2-methyl-6-(3-methylphenyl)-4H-1,4-benzoxazin-3-one
SMILESCc1cccc(-c2ccc3c(c2)NC(=O)C(C)O3)c1
InChIInChI=1S/C16H15NO2/c1-10-4-3-5-12(8-10)13-6-7-15-14(9-13)17-16(18)11(2)19-15/h3-9,11H,1-2H3,(H,17,18)
InChIKeyABHPDSUNSKVRJJ-UHFFFAOYSA-N
MW253.30 g/mol
LogP3.38
Rot. Bonds1

About 2-methyl-6-(3-methylphenyl)-4H-1,4-benzoxazin-3-one

2-methyl-6-(3-methylphenyl)-4H-1,4-benzoxazin-3-one (PubChem CID 117001112) has the molecular formula C16H15NO2 and a molecular weight of 253.30 g/mol. Its IUPAC name is 2-methyl-6-(3-methylphenyl)-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2-methyl-6-(3-methylphenyl)-4H-1,4-benzoxazin-3-one
PubChem CID117001112
Molecular FormulaC16H15NO2
Molecular Weight253.30 g/mol
Exact Mass253.11
IUPAC Name2-methyl-6-(3-methylphenyl)-4H-1,4-benzoxazin-3-one
SMILESCc1cccc(-c2ccc3c(c2)NC(=O)C(C)O3)c1
InChIInChI=1S/C16H15NO2/c1-10-4-3-5-12(8-10)13-6-7-15-14(9-13)17-16(18)11(2)19-15/h3-9,11H,1-2H3,(H,17,18)
InChIKeyABHPDSUNSKVRJJ-UHFFFAOYSA-N
XLogP3.38
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(3-methylphenyl)-4H-1,4-benzoxazin-3-one?
The IUPAC name of 2-methyl-6-(3-methylphenyl)-4H-1,4-benzoxazin-3-one (CID 117001112) is 2-methyl-6-(3-methylphenyl)-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 2-methyl-6-(3-methylphenyl)-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 2-methyl-6-(3-methylphenyl)-4H-1,4-benzoxazin-3-one is Cc1cccc(-c2ccc3c(c2)NC(=O)C(C)O3)c1.
What is the InChIKey of 2-methyl-6-(3-methylphenyl)-4H-1,4-benzoxazin-3-one?
The InChIKey is ABHPDSUNSKVRJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO2/c1-10-4-3-5-12(8-10)13-6-7-15-14(9-13)17-16(18)11(2)19-15/h3-9,11H,1-2H3,(H,17,18).
What are the key properties of 2-methyl-6-(3-methylphenyl)-4H-1,4-benzoxazin-3-one?
2-methyl-6-(3-methylphenyl)-4H-1,4-benzoxazin-3-one has a molecular weight of 253.30 g/mol, XLogP of 3.38, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(3-methylphenyl)-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 117001112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).