6-(3-hydroxypropyl)-2,2-dimethyl-4H-1,4-benzoxazin-3-one

C13H17NO3 — CID 117342293

IUPAC6-(3-hydroxypropyl)-2,2-dimethyl-4H-1,4-benzoxazin-3-one
SMILESCC1(C)Oc2ccc(CCCO)cc2NC1=O
InChIInChI=1S/C13H17NO3/c1-13(2)12(16)14-10-8-9(4-3-7-15)5-6-11(10)17-13/h5-6,8,15H,3-4,7H2,1-2H3,(H,14,16)
InChIKeyARNGYZPJZQUXSO-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.72
Rot. Bonds3

About 6-(3-hydroxypropyl)-2,2-dimethyl-4H-1,4-benzoxazin-3-one

6-(3-hydroxypropyl)-2,2-dimethyl-4H-1,4-benzoxazin-3-one (PubChem CID 117342293) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 6-(3-hydroxypropyl)-2,2-dimethyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(3-hydroxypropyl)-2,2-dimethyl-4H-1,4-benzoxazin-3-one
PubChem CID117342293
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name6-(3-hydroxypropyl)-2,2-dimethyl-4H-1,4-benzoxazin-3-one
SMILESCC1(C)Oc2ccc(CCCO)cc2NC1=O
InChIInChI=1S/C13H17NO3/c1-13(2)12(16)14-10-8-9(4-3-7-15)5-6-11(10)17-13/h5-6,8,15H,3-4,7H2,1-2H3,(H,14,16)
InChIKeyARNGYZPJZQUXSO-UHFFFAOYSA-N
XLogP1.72
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(3-hydroxypropyl)-2,2-dimethyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-(3-hydroxypropyl)-2,2-dimethyl-4H-1,4-benzoxazin-3-one (CID 117342293) is 6-(3-hydroxypropyl)-2,2-dimethyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(3-hydroxypropyl)-2,2-dimethyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(3-hydroxypropyl)-2,2-dimethyl-4H-1,4-benzoxazin-3-one is CC1(C)Oc2ccc(CCCO)cc2NC1=O.
What is the InChIKey of 6-(3-hydroxypropyl)-2,2-dimethyl-4H-1,4-benzoxazin-3-one?
The InChIKey is ARNGYZPJZQUXSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-13(2)12(16)14-10-8-9(4-3-7-15)5-6-11(10)17-13/h5-6,8,15H,3-4,7H2,1-2H3,(H,14,16).
What are the key properties of 6-(3-hydroxypropyl)-2,2-dimethyl-4H-1,4-benzoxazin-3-one?
6-(3-hydroxypropyl)-2,2-dimethyl-4H-1,4-benzoxazin-3-one has a molecular weight of 235.28 g/mol, XLogP of 1.72, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-hydroxypropyl)-2,2-dimethyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 117342293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).