6-[(1-hydroxycyclopropyl)methyl]-2,2-dimethyl-4H-1,4-benzoxazin-3-one

C14H17NO3 — CID 117370522

IUPAC6-[(1-hydroxycyclopropyl)methyl]-2,2-dimethyl-4H-1,4-benzoxazin-3-one
SMILESCC1(C)Oc2ccc(CC3(O)CC3)cc2NC1=O
InChIInChI=1S/C14H17NO3/c1-13(2)12(16)15-10-7-9(3-4-11(10)18-13)8-14(17)5-6-14/h3-4,7,17H,5-6,8H2,1-2H3,(H,15,16)
InChIKeyWKVKOKWFUMIFOC-UHFFFAOYSA-N
MW247.29 g/mol
LogP1.86
Rot. Bonds2

About 6-[(1-hydroxycyclopropyl)methyl]-2,2-dimethyl-4H-1,4-benzoxazin-3-one

6-[(1-hydroxycyclopropyl)methyl]-2,2-dimethyl-4H-1,4-benzoxazin-3-one (PubChem CID 117370522) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 6-[(1-hydroxycyclopropyl)methyl]-2,2-dimethyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[(1-hydroxycyclopropyl)methyl]-2,2-dimethyl-4H-1,4-benzoxazin-3-one
PubChem CID117370522
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name6-[(1-hydroxycyclopropyl)methyl]-2,2-dimethyl-4H-1,4-benzoxazin-3-one
SMILESCC1(C)Oc2ccc(CC3(O)CC3)cc2NC1=O
InChIInChI=1S/C14H17NO3/c1-13(2)12(16)15-10-7-9(3-4-11(10)18-13)8-14(17)5-6-14/h3-4,7,17H,5-6,8H2,1-2H3,(H,15,16)
InChIKeyWKVKOKWFUMIFOC-UHFFFAOYSA-N
XLogP1.86
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 6-[(1-hydroxycyclopropyl)methyl]-2,2-dimethyl-4H-1,4-benzoxazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[(1-hydroxycyclopropyl)methyl]-2,2-dimethyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[(1-hydroxycyclopropyl)methyl]-2,2-dimethyl-4H-1,4-benzoxazin-3-one (CID 117370522) is 6-[(1-hydroxycyclopropyl)methyl]-2,2-dimethyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[(1-hydroxycyclopropyl)methyl]-2,2-dimethyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[(1-hydroxycyclopropyl)methyl]-2,2-dimethyl-4H-1,4-benzoxazin-3-one is CC1(C)Oc2ccc(CC3(O)CC3)cc2NC1=O.
What is the InChIKey of 6-[(1-hydroxycyclopropyl)methyl]-2,2-dimethyl-4H-1,4-benzoxazin-3-one?
The InChIKey is WKVKOKWFUMIFOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-13(2)12(16)15-10-7-9(3-4-11(10)18-13)8-14(17)5-6-14/h3-4,7,17H,5-6,8H2,1-2H3,(H,15,16).
What are the key properties of 6-[(1-hydroxycyclopropyl)methyl]-2,2-dimethyl-4H-1,4-benzoxazin-3-one?
6-[(1-hydroxycyclopropyl)methyl]-2,2-dimethyl-4H-1,4-benzoxazin-3-one has a molecular weight of 247.29 g/mol, XLogP of 1.86, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1-hydroxycyclopropyl)methyl]-2,2-dimethyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 117370522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).