3,6,6-trimethyl-5,7-dihydro-1,2-benzoxazol-4-one

C10H13NO2 — CID 939993

IUPAC3,6,6-trimethyl-5,7-dihydro-1,2-benzoxazol-4-one
SMILESCc1noc2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C10H13NO2/c1-6-9-7(12)4-10(2,3)5-8(9)13-11-6/h4-5H2,1-3H3
InChIKeyZTAWBINTUATNLC-UHFFFAOYSA-N
MW179.22 g/mol
LogP2.14
Rot. Bonds

About 3,6,6-trimethyl-5,7-dihydro-1,2-benzoxazol-4-one

3,6,6-trimethyl-5,7-dihydro-1,2-benzoxazol-4-one (PubChem CID 939993) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is 3,6,6-trimethyl-5,7-dihydro-1,2-benzoxazol-4-one.

Molecular Properties

Compound Name3,6,6-trimethyl-5,7-dihydro-1,2-benzoxazol-4-one
PubChem CID939993
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Name3,6,6-trimethyl-5,7-dihydro-1,2-benzoxazol-4-one
SMILESCc1noc2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C10H13NO2/c1-6-9-7(12)4-10(2,3)5-8(9)13-11-6/h4-5H2,1-3H3
InChIKeyZTAWBINTUATNLC-UHFFFAOYSA-N
XLogP2.14
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,6,6-trimethyl-5,7-dihydro-1,2-benzoxazol-4-one?
The IUPAC name of 3,6,6-trimethyl-5,7-dihydro-1,2-benzoxazol-4-one (CID 939993) is 3,6,6-trimethyl-5,7-dihydro-1,2-benzoxazol-4-one.
What is the SMILES notation for 3,6,6-trimethyl-5,7-dihydro-1,2-benzoxazol-4-one?
The canonical SMILES for 3,6,6-trimethyl-5,7-dihydro-1,2-benzoxazol-4-one is Cc1noc2c1C(=O)CC(C)(C)C2.
What is the InChIKey of 3,6,6-trimethyl-5,7-dihydro-1,2-benzoxazol-4-one?
The InChIKey is ZTAWBINTUATNLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2/c1-6-9-7(12)4-10(2,3)5-8(9)13-11-6/h4-5H2,1-3H3.
What are the key properties of 3,6,6-trimethyl-5,7-dihydro-1,2-benzoxazol-4-one?
3,6,6-trimethyl-5,7-dihydro-1,2-benzoxazol-4-one has a molecular weight of 179.22 g/mol, XLogP of 2.14, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6,6-trimethyl-5,7-dihydro-1,2-benzoxazol-4-one is sourced from PubChem (CID 939993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).