6,6-dimethyl-5,7-dihydro-2,1-benzoxazol-4-one

C9H11NO2 — CID 146170598

IUPAC6,6-dimethyl-5,7-dihydro-2,1-benzoxazol-4-one
SMILESCC1(C)CC(=O)c2conc2C1
InChIInChI=1S/C9H11NO2/c1-9(2)3-7-6(5-12-10-7)8(11)4-9/h5H,3-4H2,1-2H3
InChIKeyYQHIGOYPNBOESC-UHFFFAOYSA-N
MW165.19 g/mol
LogP1.83
Rot. Bonds

About 6,6-dimethyl-5,7-dihydro-2,1-benzoxazol-4-one

6,6-dimethyl-5,7-dihydro-2,1-benzoxazol-4-one (PubChem CID 146170598) has the molecular formula C9H11NO2 and a molecular weight of 165.19 g/mol. Its IUPAC name is 6,6-dimethyl-5,7-dihydro-2,1-benzoxazol-4-one.

Molecular Properties

Compound Name6,6-dimethyl-5,7-dihydro-2,1-benzoxazol-4-one
PubChem CID146170598
Molecular FormulaC9H11NO2
Molecular Weight165.19 g/mol
Exact Mass165.08
IUPAC Name6,6-dimethyl-5,7-dihydro-2,1-benzoxazol-4-one
SMILESCC1(C)CC(=O)c2conc2C1
InChIInChI=1S/C9H11NO2/c1-9(2)3-7-6(5-12-10-7)8(11)4-9/h5H,3-4H2,1-2H3
InChIKeyYQHIGOYPNBOESC-UHFFFAOYSA-N
XLogP1.83
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.19
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-5,7-dihydro-2,1-benzoxazol-4-one?
The IUPAC name of 6,6-dimethyl-5,7-dihydro-2,1-benzoxazol-4-one (CID 146170598) is 6,6-dimethyl-5,7-dihydro-2,1-benzoxazol-4-one.
What is the SMILES notation for 6,6-dimethyl-5,7-dihydro-2,1-benzoxazol-4-one?
The canonical SMILES for 6,6-dimethyl-5,7-dihydro-2,1-benzoxazol-4-one is CC1(C)CC(=O)c2conc2C1.
What is the InChIKey of 6,6-dimethyl-5,7-dihydro-2,1-benzoxazol-4-one?
The InChIKey is YQHIGOYPNBOESC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2/c1-9(2)3-7-6(5-12-10-7)8(11)4-9/h5H,3-4H2,1-2H3.
What are the key properties of 6,6-dimethyl-5,7-dihydro-2,1-benzoxazol-4-one?
6,6-dimethyl-5,7-dihydro-2,1-benzoxazol-4-one has a molecular weight of 165.19 g/mol, XLogP of 1.83, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-5,7-dihydro-2,1-benzoxazol-4-one is sourced from PubChem (CID 146170598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).