5-hydroxy-3,3-dimethyl-4H-1,4-benzoxazin-2-one

C10H11NO3 — CID 115094866

IUPAC5-hydroxy-3,3-dimethyl-4H-1,4-benzoxazin-2-one
SMILESCC1(C)Nc2c(O)cccc2OC1=O
InChIInChI=1S/C10H11NO3/c1-10(2)9(13)14-7-5-3-4-6(12)8(7)11-10/h3-5,11-12H,1-2H3
InChIKeyLRWYRBPXTDFDJT-UHFFFAOYSA-N
MW193.20 g/mol
LogP1.50
Rot. Bonds

About 5-hydroxy-3,3-dimethyl-4H-1,4-benzoxazin-2-one

5-hydroxy-3,3-dimethyl-4H-1,4-benzoxazin-2-one (PubChem CID 115094866) has the molecular formula C10H11NO3 and a molecular weight of 193.20 g/mol. Its IUPAC name is 5-hydroxy-3,3-dimethyl-4H-1,4-benzoxazin-2-one.

Molecular Properties

Compound Name5-hydroxy-3,3-dimethyl-4H-1,4-benzoxazin-2-one
PubChem CID115094866
Molecular FormulaC10H11NO3
Molecular Weight193.20 g/mol
Exact Mass193.07
IUPAC Name5-hydroxy-3,3-dimethyl-4H-1,4-benzoxazin-2-one
SMILESCC1(C)Nc2c(O)cccc2OC1=O
InChIInChI=1S/C10H11NO3/c1-10(2)9(13)14-7-5-3-4-6(12)8(7)11-10/h3-5,11-12H,1-2H3
InChIKeyLRWYRBPXTDFDJT-UHFFFAOYSA-N
XLogP1.50
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.20
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

5-amino-3,3-dimethyl-4H-1,4-benzoxazin-2-one
CID 115095841
5-hydroxy-3-methyl-3,4-dihydro-1,4-benzoxazin-2-one
CID 115094796
3,3,6-trimethyl-4H-1,4-benzoxazin-2-one
CID 115095300
7-chloro-3,3-dimethyl-4H-1,4-benzoxazin-2-one
CID 115095195
3-hydroxy-3-methyl-1-benzofuran-2-one
CID 86145781
9-hydroxy-1,10-dihydropyrimido[5,4-b][1,4]benzoxazine-2-thione
CID 121427855
3,4,4,5-tetrahydroxy-3-phenylchromen-2-one
CID 122421217
(2R)-2,5-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 100953485
6-hydroxy-3,3-dimethyl-2,5-dihydro-1H-1,5-benzodiazepin-4-one
CID 115098425
2-(2-aminoethyl)-5-hydroxy-4H-1,4-benzoxazin-3-one
CID 141475665
1-methyl-8,14,22-trioxahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene
CID 15122151
3,3-dimethyl-2,4-dihydro-1H-quinolin-8-ol
CID 84717906

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-3,3-dimethyl-4H-1,4-benzoxazin-2-one?
The IUPAC name of 5-hydroxy-3,3-dimethyl-4H-1,4-benzoxazin-2-one (CID 115094866) is 5-hydroxy-3,3-dimethyl-4H-1,4-benzoxazin-2-one.
What is the SMILES notation for 5-hydroxy-3,3-dimethyl-4H-1,4-benzoxazin-2-one?
The canonical SMILES for 5-hydroxy-3,3-dimethyl-4H-1,4-benzoxazin-2-one is CC1(C)Nc2c(O)cccc2OC1=O.
What is the InChIKey of 5-hydroxy-3,3-dimethyl-4H-1,4-benzoxazin-2-one?
The InChIKey is LRWYRBPXTDFDJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO3/c1-10(2)9(13)14-7-5-3-4-6(12)8(7)11-10/h3-5,11-12H,1-2H3.
What are the key properties of 5-hydroxy-3,3-dimethyl-4H-1,4-benzoxazin-2-one?
5-hydroxy-3,3-dimethyl-4H-1,4-benzoxazin-2-one has a molecular weight of 193.20 g/mol, XLogP of 1.50, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-3,3-dimethyl-4H-1,4-benzoxazin-2-one is sourced from PubChem (CID 115094866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).