3,7-dimethyl-1,3-benzoxazol-2-one

C9H9NO2 — CID 76847960

IUPAC3,7-dimethyl-1,3-benzoxazol-2-one
SMILESCc1cccc2c1oc(=O)n2C
InChIInChI=1S/C9H9NO2/c1-6-4-3-5-7-8(6)12-9(11)10(7)2/h3-5H,1-2H3
InChIKeyJEGIAJUIQOJZPN-UHFFFAOYSA-N
MW163.18 g/mol
LogP1.44
Rot. Bonds

About 3,7-dimethyl-1,3-benzoxazol-2-one

3,7-dimethyl-1,3-benzoxazol-2-one (PubChem CID 76847960) has the molecular formula C9H9NO2 and a molecular weight of 163.18 g/mol. Its IUPAC name is 3,7-dimethyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3,7-dimethyl-1,3-benzoxazol-2-one
PubChem CID76847960
Molecular FormulaC9H9NO2
Molecular Weight163.18 g/mol
Exact Mass163.06
IUPAC Name3,7-dimethyl-1,3-benzoxazol-2-one
SMILESCc1cccc2c1oc(=O)n2C
InChIInChI=1S/C9H9NO2/c1-6-4-3-5-7-8(6)12-9(11)10(7)2/h3-5H,1-2H3
InChIKeyJEGIAJUIQOJZPN-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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Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-1,3-benzoxazol-2-one?
The IUPAC name of 3,7-dimethyl-1,3-benzoxazol-2-one (CID 76847960) is 3,7-dimethyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 3,7-dimethyl-1,3-benzoxazol-2-one?
The canonical SMILES for 3,7-dimethyl-1,3-benzoxazol-2-one is Cc1cccc2c1oc(=O)n2C.
What is the InChIKey of 3,7-dimethyl-1,3-benzoxazol-2-one?
The InChIKey is JEGIAJUIQOJZPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO2/c1-6-4-3-5-7-8(6)12-9(11)10(7)2/h3-5H,1-2H3.
What are the key properties of 3,7-dimethyl-1,3-benzoxazol-2-one?
3,7-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 3,7-dimethyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 76847960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).