7-[1-(hydroxymethyl)cyclobutyl]-2,2-dimethyl-4H-1,4-benzoxazin-3-one

C15H19NO3 — CID 116995114

IUPAC7-[1-(hydroxymethyl)cyclobutyl]-2,2-dimethyl-4H-1,4-benzoxazin-3-one
SMILESCC1(C)Oc2cc(C3(CO)CCC3)ccc2NC1=O
InChIInChI=1S/C15H19NO3/c1-14(2)13(18)16-11-5-4-10(8-12(11)19-14)15(9-17)6-3-7-15/h4-5,8,17H,3,6-7,9H2,1-2H3,(H,16,18)
InChIKeyPAOSFSWTNOPUHW-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.21
Rot. Bonds2

About 7-[1-(hydroxymethyl)cyclobutyl]-2,2-dimethyl-4H-1,4-benzoxazin-3-one

7-[1-(hydroxymethyl)cyclobutyl]-2,2-dimethyl-4H-1,4-benzoxazin-3-one (PubChem CID 116995114) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is 7-[1-(hydroxymethyl)cyclobutyl]-2,2-dimethyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-[1-(hydroxymethyl)cyclobutyl]-2,2-dimethyl-4H-1,4-benzoxazin-3-one
PubChem CID116995114
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name7-[1-(hydroxymethyl)cyclobutyl]-2,2-dimethyl-4H-1,4-benzoxazin-3-one
SMILESCC1(C)Oc2cc(C3(CO)CCC3)ccc2NC1=O
InChIInChI=1S/C15H19NO3/c1-14(2)13(18)16-11-5-4-10(8-12(11)19-14)15(9-17)6-3-7-15/h4-5,8,17H,3,6-7,9H2,1-2H3,(H,16,18)
InChIKeyPAOSFSWTNOPUHW-UHFFFAOYSA-N
XLogP2.21
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-[1-(hydroxymethyl)cyclobutyl]-2,2-dimethyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 7-[1-(hydroxymethyl)cyclobutyl]-2,2-dimethyl-4H-1,4-benzoxazin-3-one (CID 116995114) is 7-[1-(hydroxymethyl)cyclobutyl]-2,2-dimethyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-[1-(hydroxymethyl)cyclobutyl]-2,2-dimethyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 7-[1-(hydroxymethyl)cyclobutyl]-2,2-dimethyl-4H-1,4-benzoxazin-3-one is CC1(C)Oc2cc(C3(CO)CCC3)ccc2NC1=O.
What is the InChIKey of 7-[1-(hydroxymethyl)cyclobutyl]-2,2-dimethyl-4H-1,4-benzoxazin-3-one?
The InChIKey is PAOSFSWTNOPUHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-14(2)13(18)16-11-5-4-10(8-12(11)19-14)15(9-17)6-3-7-15/h4-5,8,17H,3,6-7,9H2,1-2H3,(H,16,18).
What are the key properties of 7-[1-(hydroxymethyl)cyclobutyl]-2,2-dimethyl-4H-1,4-benzoxazin-3-one?
7-[1-(hydroxymethyl)cyclobutyl]-2,2-dimethyl-4H-1,4-benzoxazin-3-one has a molecular weight of 261.32 g/mol, XLogP of 2.21, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-(hydroxymethyl)cyclobutyl]-2,2-dimethyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 116995114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).