5-hydroxy-3-methyl-3,4-dihydro-1,4-benzoxazin-2-one

C9H9NO3 — CID 115094796

IUPAC5-hydroxy-3-methyl-3,4-dihydro-1,4-benzoxazin-2-one
SMILESCC1Nc2c(O)cccc2OC1=O
InChIInChI=1S/C9H9NO3/c1-5-9(12)13-7-4-2-3-6(11)8(7)10-5/h2-5,10-11H,1H3
InChIKeyCLTUZVCJFPAAJB-UHFFFAOYSA-N
MW179.17 g/mol
LogP1.11
Rot. Bonds

About 5-hydroxy-3-methyl-3,4-dihydro-1,4-benzoxazin-2-one

5-hydroxy-3-methyl-3,4-dihydro-1,4-benzoxazin-2-one (PubChem CID 115094796) has the molecular formula C9H9NO3 and a molecular weight of 179.17 g/mol. Its IUPAC name is 5-hydroxy-3-methyl-3,4-dihydro-1,4-benzoxazin-2-one.

Molecular Properties

Compound Name5-hydroxy-3-methyl-3,4-dihydro-1,4-benzoxazin-2-one
PubChem CID115094796
Molecular FormulaC9H9NO3
Molecular Weight179.17 g/mol
Exact Mass179.06
IUPAC Name5-hydroxy-3-methyl-3,4-dihydro-1,4-benzoxazin-2-one
SMILESCC1Nc2c(O)cccc2OC1=O
InChIInChI=1S/C9H9NO3/c1-5-9(12)13-7-4-2-3-6(11)8(7)10-5/h2-5,10-11H,1H3
InChIKeyCLTUZVCJFPAAJB-UHFFFAOYSA-N
XLogP1.11
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.17
LogP ≤ 51.11
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-hydroxy-3,3-dimethyl-4H-1,4-benzoxazin-2-one
CID 115094866
3-methyl-2-oxo-3,4-dihydro-1,4-benzoxazine-7-carboxylic acid
CID 115096140
6-amino-3-methyl-3,4-dihydro-1,4-benzoxazin-2-one
CID 115096284
(6aR,7S,12aR)-11-hydroxy-7-(4-hydroxyphenyl)-6a,7,12,12a-tetrahydrochromeno[4,3-b]quinolin-6-one
CID 134962641
(3R)-7-hydroxy-3-methyl-3H-1-benzofuran-2-one
CID 124584192
(4S)-4-methyl-2-sulfanylidene-1,3-oxazolidin-5-one
CID 45086589
(2Z)-2-[(4R)-4-methyl-5-oxo-1,3-oxazolidin-2-ylidene]acetaldehyde
CID 98077108
3-methyl-3H-1-benzofuran-2-one;oxalonitrile
CID 174570179
ethyl (3R)-3-methyl-2-oxo-3,4-dihydrobenzo[h][1,4]benzoxazine-5-carboxylate
CID 154721096
3,4-dimethyl-3,4-dihydrochromen-2-one;6-hydroxy-3,4-dimethyl-3,4-dihydrochromen-2-one
CID 123142462
3,4,5-trihydroxy-4-phenyl-3H-chromen-2-one
CID 67630595
(2Z)-2-(1-cyclopropylethylidene)-4-hydroxy-1-benzofuran-3-one
CID 45093409

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-3-methyl-3,4-dihydro-1,4-benzoxazin-2-one?
The IUPAC name of 5-hydroxy-3-methyl-3,4-dihydro-1,4-benzoxazin-2-one (CID 115094796) is 5-hydroxy-3-methyl-3,4-dihydro-1,4-benzoxazin-2-one.
What is the SMILES notation for 5-hydroxy-3-methyl-3,4-dihydro-1,4-benzoxazin-2-one?
The canonical SMILES for 5-hydroxy-3-methyl-3,4-dihydro-1,4-benzoxazin-2-one is CC1Nc2c(O)cccc2OC1=O.
What is the InChIKey of 5-hydroxy-3-methyl-3,4-dihydro-1,4-benzoxazin-2-one?
The InChIKey is CLTUZVCJFPAAJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO3/c1-5-9(12)13-7-4-2-3-6(11)8(7)10-5/h2-5,10-11H,1H3.
What are the key properties of 5-hydroxy-3-methyl-3,4-dihydro-1,4-benzoxazin-2-one?
5-hydroxy-3-methyl-3,4-dihydro-1,4-benzoxazin-2-one has a molecular weight of 179.17 g/mol, XLogP of 1.11, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-3-methyl-3,4-dihydro-1,4-benzoxazin-2-one is sourced from PubChem (CID 115094796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).