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

C10H13NO2 — CID 11344341

IUPAC2,6,6-trimethyl-5,7-dihydro-1,3-benzoxazol-4-one
SMILESCc1nc2c(o1)CC(C)(C)CC2=O
InChIInChI=1S/C10H13NO2/c1-6-11-9-7(12)4-10(2,3)5-8(9)13-6/h4-5H2,1-3H3
InChIKeyYMBNAGFOAMWKQC-UHFFFAOYSA-N
MW179.22 g/mol
LogP2.14
Rot. Bonds

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

2,6,6-trimethyl-5,7-dihydro-1,3-benzoxazol-4-one (PubChem CID 11344341) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is 2,6,6-trimethyl-5,7-dihydro-1,3-benzoxazol-4-one.

Molecular Properties

Compound Name2,6,6-trimethyl-5,7-dihydro-1,3-benzoxazol-4-one
PubChem CID11344341
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Name2,6,6-trimethyl-5,7-dihydro-1,3-benzoxazol-4-one
SMILESCc1nc2c(o1)CC(C)(C)CC2=O
InChIInChI=1S/C10H13NO2/c1-6-11-9-7(12)4-10(2,3)5-8(9)13-6/h4-5H2,1-3H3
InChIKeyYMBNAGFOAMWKQC-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 2,6,6-trimethyl-5,7-dihydro-1,3-benzoxazol-4-one?
The IUPAC name of 2,6,6-trimethyl-5,7-dihydro-1,3-benzoxazol-4-one (CID 11344341) is 2,6,6-trimethyl-5,7-dihydro-1,3-benzoxazol-4-one.
What is the SMILES notation for 2,6,6-trimethyl-5,7-dihydro-1,3-benzoxazol-4-one?
The canonical SMILES for 2,6,6-trimethyl-5,7-dihydro-1,3-benzoxazol-4-one is Cc1nc2c(o1)CC(C)(C)CC2=O.
What is the InChIKey of 2,6,6-trimethyl-5,7-dihydro-1,3-benzoxazol-4-one?
The InChIKey is YMBNAGFOAMWKQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2/c1-6-11-9-7(12)4-10(2,3)5-8(9)13-6/h4-5H2,1-3H3.
What are the key properties of 2,6,6-trimethyl-5,7-dihydro-1,3-benzoxazol-4-one?
2,6,6-trimethyl-5,7-dihydro-1,3-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 2,6,6-trimethyl-5,7-dihydro-1,3-benzoxazol-4-one is sourced from PubChem (CID 11344341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).