3,5-dimethyl-1,3-benzoxazol-2-one

C9H9NO2 — CID 13117589

IUPAC3,5-dimethyl-1,3-benzoxazol-2-one
SMILESCc1ccc2oc(=O)n(C)c2c1
InChIInChI=1S/C9H9NO2/c1-6-3-4-8-7(5-6)10(2)9(11)12-8/h3-5H,1-2H3
InChIKeyDTGPFNICWVLWSJ-UHFFFAOYSA-N
MW163.18 g/mol
LogP1.44
Rot. Bonds

About 3,5-dimethyl-1,3-benzoxazol-2-one

3,5-dimethyl-1,3-benzoxazol-2-one (PubChem CID 13117589) has the molecular formula C9H9NO2 and a molecular weight of 163.18 g/mol. Its IUPAC name is 3,5-dimethyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3,5-dimethyl-1,3-benzoxazol-2-one
PubChem CID13117589
Molecular FormulaC9H9NO2
Molecular Weight163.18 g/mol
Exact Mass163.06
IUPAC Name3,5-dimethyl-1,3-benzoxazol-2-one
SMILESCc1ccc2oc(=O)n(C)c2c1
InChIInChI=1S/C9H9NO2/c1-6-3-4-8-7(5-6)10(2)9(11)12-8/h3-5H,1-2H3
InChIKeyDTGPFNICWVLWSJ-UHFFFAOYSA-N
XLogP1.44
TPSA35.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.18
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3,5-dimethyl-1,3-benzoxazol-2-one;methane
CID 160664134
3-methyl-5-(4-methylphenyl)-1,3-benzoxazol-2-one
CID 134527822
5-[(1,6-dimethyl-3-oxoindazol-2-yl)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 167100639
5-(dimethylamino)-3-methyl-1,3-benzoxazol-2-one
CID 117043635
(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methylazanium
CID 143272906
5-[amino(hydroxy)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 116939680
3-methyl-2-oxo-1,3-benzoxazole-5-carboxamide
CID 82491054
5-[amino(bromo)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 116947662
2,5-dimethyl-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]benzenesulfonamide
CID 110786930
3,6-dimethyl-1,3-benzoxazol-2-one;ethane;5-methyl-3H-1,3-benzoxazol-2-one
CID 162722532
2-(5-methyl-2-oxo-1,3-benzoxazol-3-yl)acetate
CID 2145483
2-(5-methyl-2-oxo-1,3-benzoxazol-3-yl)isoindole-1,3-dione
CID 11066302

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-1,3-benzoxazol-2-one?
The IUPAC name of 3,5-dimethyl-1,3-benzoxazol-2-one (CID 13117589) is 3,5-dimethyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 3,5-dimethyl-1,3-benzoxazol-2-one?
The canonical SMILES for 3,5-dimethyl-1,3-benzoxazol-2-one is Cc1ccc2oc(=O)n(C)c2c1.
What is the InChIKey of 3,5-dimethyl-1,3-benzoxazol-2-one?
The InChIKey is DTGPFNICWVLWSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO2/c1-6-3-4-8-7(5-6)10(2)9(11)12-8/h3-5H,1-2H3.
What are the key properties of 3,5-dimethyl-1,3-benzoxazol-2-one?
3,5-dimethyl-1,3-benzoxazol-2-one has a molecular weight of 163.18 g/mol, XLogP of 1.44, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 13117589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).