6-(4,4-dimethylpentanoyl)-4H-1,4-benzoxazin-3-one

C15H19NO3 — CID 114212567

IUPAC6-(4,4-dimethylpentanoyl)-4H-1,4-benzoxazin-3-one
SMILESCC(C)(C)CCC(=O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C15H19NO3/c1-15(2,3)7-6-12(17)10-4-5-13-11(8-10)16-14(18)9-19-13/h4-5,8H,6-7,9H2,1-3H3,(H,16,18)
InChIKeyCXNXXEAKIKEKMU-UHFFFAOYSA-N
MW261.32 g/mol
LogP3.03
Rot. Bonds3

About 6-(4,4-dimethylpentanoyl)-4H-1,4-benzoxazin-3-one

6-(4,4-dimethylpentanoyl)-4H-1,4-benzoxazin-3-one (PubChem CID 114212567) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is 6-(4,4-dimethylpentanoyl)-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(4,4-dimethylpentanoyl)-4H-1,4-benzoxazin-3-one
PubChem CID114212567
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name6-(4,4-dimethylpentanoyl)-4H-1,4-benzoxazin-3-one
SMILESCC(C)(C)CCC(=O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C15H19NO3/c1-15(2,3)7-6-12(17)10-4-5-13-11(8-10)16-14(18)9-19-13/h4-5,8H,6-7,9H2,1-3H3,(H,16,18)
InChIKeyCXNXXEAKIKEKMU-UHFFFAOYSA-N
XLogP3.03
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-(3-bromopropanoyl)-4H-1,4-benzoxazin-3-one
CID 82136356
methyl 4-oxo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)butanoate
CID 15035901
6-(4-aminobutanoyl)-4H-1,4-benzoxazin-3-one
CID 82339476
6-[3-[di(propan-2-yl)amino]propanoyl]-4H-1,4-benzoxazin-3-one
CID 59028425
6-(2-aminoacetyl)-4H-1,4-benzoxazin-3-one
CID 68979581
4-oxo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)butanenitrile
CID 116862102
6-(2-aminooxyacetyl)-4H-1,4-benzoxazin-3-one
CID 83967692
1-(3-oxo-4H-1,4-benzoxazin-6-yl)-4-piperidin-1-ylbutane-1,4-dione
CID 110344918
N-(4-methylphenyl)-4-oxo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)butanamide
CID 110344982
2-[[4-oxo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)butanoyl]amino]butanoic acid
CID 82033923
6-(2-cyclobutylacetyl)-4H-1,4-benzoxazin-3-one
CID 103162383
6-[2-(2,2,2-trifluoroethoxy)acetyl]-4H-1,4-benzoxazin-3-one
CID 104932533

Frequently Asked Questions

What is the IUPAC name of 6-(4,4-dimethylpentanoyl)-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-(4,4-dimethylpentanoyl)-4H-1,4-benzoxazin-3-one (CID 114212567) is 6-(4,4-dimethylpentanoyl)-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(4,4-dimethylpentanoyl)-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(4,4-dimethylpentanoyl)-4H-1,4-benzoxazin-3-one is CC(C)(C)CCC(=O)c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 6-(4,4-dimethylpentanoyl)-4H-1,4-benzoxazin-3-one?
The InChIKey is CXNXXEAKIKEKMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-15(2,3)7-6-12(17)10-4-5-13-11(8-10)16-14(18)9-19-13/h4-5,8H,6-7,9H2,1-3H3,(H,16,18).
What are the key properties of 6-(4,4-dimethylpentanoyl)-4H-1,4-benzoxazin-3-one?
6-(4,4-dimethylpentanoyl)-4H-1,4-benzoxazin-3-one has a molecular weight of 261.32 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4,4-dimethylpentanoyl)-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 114212567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).