7-(1-hydroxybutan-2-yl)-2,2-dimethyl-4H-1,4-benzoxazin-3-one

C14H19NO3 — CID 116995119

IUPAC7-(1-hydroxybutan-2-yl)-2,2-dimethyl-4H-1,4-benzoxazin-3-one
SMILESCCC(CO)c1ccc2c(c1)OC(C)(C)C(=O)N2
InChIInChI=1S/C14H19NO3/c1-4-9(8-16)10-5-6-11-12(7-10)18-14(2,3)13(17)15-11/h5-7,9,16H,4,8H2,1-3H3,(H,15,17)
InChIKeyRKPSWDWABOCITO-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.28
Rot. Bonds3

About 7-(1-hydroxybutan-2-yl)-2,2-dimethyl-4H-1,4-benzoxazin-3-one

7-(1-hydroxybutan-2-yl)-2,2-dimethyl-4H-1,4-benzoxazin-3-one (PubChem CID 116995119) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 7-(1-hydroxybutan-2-yl)-2,2-dimethyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-(1-hydroxybutan-2-yl)-2,2-dimethyl-4H-1,4-benzoxazin-3-one
PubChem CID116995119
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name7-(1-hydroxybutan-2-yl)-2,2-dimethyl-4H-1,4-benzoxazin-3-one
SMILESCCC(CO)c1ccc2c(c1)OC(C)(C)C(=O)N2
InChIInChI=1S/C14H19NO3/c1-4-9(8-16)10-5-6-11-12(7-10)18-14(2,3)13(17)15-11/h5-7,9,16H,4,8H2,1-3H3,(H,15,17)
InChIKeyRKPSWDWABOCITO-UHFFFAOYSA-N
XLogP2.28
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-(1-hydroxybutan-2-yl)-2,2-dimethyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 7-(1-hydroxybutan-2-yl)-2,2-dimethyl-4H-1,4-benzoxazin-3-one (CID 116995119) is 7-(1-hydroxybutan-2-yl)-2,2-dimethyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-(1-hydroxybutan-2-yl)-2,2-dimethyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 7-(1-hydroxybutan-2-yl)-2,2-dimethyl-4H-1,4-benzoxazin-3-one is CCC(CO)c1ccc2c(c1)OC(C)(C)C(=O)N2.
What is the InChIKey of 7-(1-hydroxybutan-2-yl)-2,2-dimethyl-4H-1,4-benzoxazin-3-one?
The InChIKey is RKPSWDWABOCITO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-4-9(8-16)10-5-6-11-12(7-10)18-14(2,3)13(17)15-11/h5-7,9,16H,4,8H2,1-3H3,(H,15,17).
What are the key properties of 7-(1-hydroxybutan-2-yl)-2,2-dimethyl-4H-1,4-benzoxazin-3-one?
7-(1-hydroxybutan-2-yl)-2,2-dimethyl-4H-1,4-benzoxazin-3-one has a molecular weight of 249.31 g/mol, XLogP of 2.28, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-hydroxybutan-2-yl)-2,2-dimethyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 116995119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).