7-butanoyl-2,2-dimethyl-4H-1,4-benzoxazin-3-one

C14H17NO3 — CID 3087788

IUPAC7-butanoyl-2,2-dimethyl-4H-1,4-benzoxazin-3-one
SMILESCCCC(=O)c1ccc2c(c1)OC(C)(C)C(=O)N2
InChIInChI=1S/C14H17NO3/c1-4-5-11(16)9-6-7-10-12(8-9)18-14(2,3)13(17)15-10/h6-8H,4-5H2,1-3H3,(H,15,17)
InChIKeyJURWDUYEOLKWQH-UHFFFAOYSA-N
MW247.29 g/mol
LogP2.78
Rot. Bonds3

About 7-butanoyl-2,2-dimethyl-4H-1,4-benzoxazin-3-one

7-butanoyl-2,2-dimethyl-4H-1,4-benzoxazin-3-one (PubChem CID 3087788) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 7-butanoyl-2,2-dimethyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-butanoyl-2,2-dimethyl-4H-1,4-benzoxazin-3-one
PubChem CID3087788
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name7-butanoyl-2,2-dimethyl-4H-1,4-benzoxazin-3-one
SMILESCCCC(=O)c1ccc2c(c1)OC(C)(C)C(=O)N2
InChIInChI=1S/C14H17NO3/c1-4-5-11(16)9-6-7-10-12(8-9)18-14(2,3)13(17)15-10/h6-8H,4-5H2,1-3H3,(H,15,17)
InChIKeyJURWDUYEOLKWQH-UHFFFAOYSA-N
XLogP2.78
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-butanoyl-2,2-dimethyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 7-butanoyl-2,2-dimethyl-4H-1,4-benzoxazin-3-one (CID 3087788) is 7-butanoyl-2,2-dimethyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-butanoyl-2,2-dimethyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 7-butanoyl-2,2-dimethyl-4H-1,4-benzoxazin-3-one is CCCC(=O)c1ccc2c(c1)OC(C)(C)C(=O)N2.
What is the InChIKey of 7-butanoyl-2,2-dimethyl-4H-1,4-benzoxazin-3-one?
The InChIKey is JURWDUYEOLKWQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-4-5-11(16)9-6-7-10-12(8-9)18-14(2,3)13(17)15-10/h6-8H,4-5H2,1-3H3,(H,15,17).
What are the key properties of 7-butanoyl-2,2-dimethyl-4H-1,4-benzoxazin-3-one?
7-butanoyl-2,2-dimethyl-4H-1,4-benzoxazin-3-one has a molecular weight of 247.29 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butanoyl-2,2-dimethyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 3087788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).