6-acetyl-2-butyl-4-methyl-1,4-benzoxazin-3-one

C15H19NO3 — CID 11507201

IUPAC6-acetyl-2-butyl-4-methyl-1,4-benzoxazin-3-one
SMILESCCCCC1Oc2ccc(C(C)=O)cc2N(C)C1=O
InChIInChI=1S/C15H19NO3/c1-4-5-6-14-15(18)16(3)12-9-11(10(2)17)7-8-13(12)19-14/h7-9,14H,4-6H2,1-3H3
InChIKeyFATTXVOPVCKOLB-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.80
Rot. Bonds4

About 6-acetyl-2-butyl-4-methyl-1,4-benzoxazin-3-one

6-acetyl-2-butyl-4-methyl-1,4-benzoxazin-3-one (PubChem CID 11507201) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is 6-acetyl-2-butyl-4-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-acetyl-2-butyl-4-methyl-1,4-benzoxazin-3-one
PubChem CID11507201
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name6-acetyl-2-butyl-4-methyl-1,4-benzoxazin-3-one
SMILESCCCCC1Oc2ccc(C(C)=O)cc2N(C)C1=O
InChIInChI=1S/C15H19NO3/c1-4-5-6-14-15(18)16(3)12-9-11(10(2)17)7-8-13(12)19-14/h7-9,14H,4-6H2,1-3H3
InChIKeyFATTXVOPVCKOLB-UHFFFAOYSA-N
XLogP2.80
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-acetyl-2-butyl-4-methyl-1,4-benzoxazin-3-one?
The IUPAC name of 6-acetyl-2-butyl-4-methyl-1,4-benzoxazin-3-one (CID 11507201) is 6-acetyl-2-butyl-4-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-acetyl-2-butyl-4-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for 6-acetyl-2-butyl-4-methyl-1,4-benzoxazin-3-one is CCCCC1Oc2ccc(C(C)=O)cc2N(C)C1=O.
What is the InChIKey of 6-acetyl-2-butyl-4-methyl-1,4-benzoxazin-3-one?
The InChIKey is FATTXVOPVCKOLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-4-5-6-14-15(18)16(3)12-9-11(10(2)17)7-8-13(12)19-14/h7-9,14H,4-6H2,1-3H3.
What are the key properties of 6-acetyl-2-butyl-4-methyl-1,4-benzoxazin-3-one?
6-acetyl-2-butyl-4-methyl-1,4-benzoxazin-3-one has a molecular weight of 261.32 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-2-butyl-4-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 11507201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).