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

C13H16N2O3 — CID 115235415

IUPAC2-methyl-6-(3-oxobutylamino)-4H-1,4-benzoxazin-3-one
SMILESCC(=O)CCNc1ccc2c(c1)NC(=O)C(C)O2
InChIInChI=1S/C13H16N2O3/c1-8(16)5-6-14-10-3-4-12-11(7-10)15-13(17)9(2)18-12/h3-4,7,9,14H,5-6H2,1-2H3,(H,15,17)
InChIKeyCTTOIKXSKAMLML-UHFFFAOYSA-N
MW248.28 g/mol
LogP1.80
Rot. Bonds4

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

2-methyl-6-(3-oxobutylamino)-4H-1,4-benzoxazin-3-one (PubChem CID 115235415) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 2-methyl-6-(3-oxobutylamino)-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2-methyl-6-(3-oxobutylamino)-4H-1,4-benzoxazin-3-one
PubChem CID115235415
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name2-methyl-6-(3-oxobutylamino)-4H-1,4-benzoxazin-3-one
SMILESCC(=O)CCNc1ccc2c(c1)NC(=O)C(C)O2
InChIInChI=1S/C13H16N2O3/c1-8(16)5-6-14-10-3-4-12-11(7-10)15-13(17)9(2)18-12/h3-4,7,9,14H,5-6H2,1-2H3,(H,15,17)
InChIKeyCTTOIKXSKAMLML-UHFFFAOYSA-N
XLogP1.80
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(3-oxobutylamino)-4H-1,4-benzoxazin-3-one?
The IUPAC name of 2-methyl-6-(3-oxobutylamino)-4H-1,4-benzoxazin-3-one (CID 115235415) is 2-methyl-6-(3-oxobutylamino)-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 2-methyl-6-(3-oxobutylamino)-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 2-methyl-6-(3-oxobutylamino)-4H-1,4-benzoxazin-3-one is CC(=O)CCNc1ccc2c(c1)NC(=O)C(C)O2.
What is the InChIKey of 2-methyl-6-(3-oxobutylamino)-4H-1,4-benzoxazin-3-one?
The InChIKey is CTTOIKXSKAMLML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-8(16)5-6-14-10-3-4-12-11(7-10)15-13(17)9(2)18-12/h3-4,7,9,14H,5-6H2,1-2H3,(H,15,17).
What are the key properties of 2-methyl-6-(3-oxobutylamino)-4H-1,4-benzoxazin-3-one?
2-methyl-6-(3-oxobutylamino)-4H-1,4-benzoxazin-3-one has a molecular weight of 248.28 g/mol, XLogP of 1.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(3-oxobutylamino)-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 115235415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).