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

C12H17NO2 — CID 749816

IUPAC6,6-dimethyl-3-propyl-5,7-dihydro-1,2-benzoxazol-4-one
SMILESCCCc1noc2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C12H17NO2/c1-4-5-8-11-9(14)6-12(2,3)7-10(11)15-13-8/h4-7H2,1-3H3
InChIKeyHKZFVBRFMCRFDC-UHFFFAOYSA-N
MW207.27 g/mol
LogP2.78
Rot. Bonds2

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

6,6-dimethyl-3-propyl-5,7-dihydro-1,2-benzoxazol-4-one (PubChem CID 749816) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is 6,6-dimethyl-3-propyl-5,7-dihydro-1,2-benzoxazol-4-one.

Molecular Properties

Compound Name6,6-dimethyl-3-propyl-5,7-dihydro-1,2-benzoxazol-4-one
PubChem CID749816
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name6,6-dimethyl-3-propyl-5,7-dihydro-1,2-benzoxazol-4-one
SMILESCCCc1noc2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C12H17NO2/c1-4-5-8-11-9(14)6-12(2,3)7-10(11)15-13-8/h4-7H2,1-3H3
InChIKeyHKZFVBRFMCRFDC-UHFFFAOYSA-N
XLogP2.78
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-3-propyl-5,7-dihydro-1,2-benzoxazol-4-one?
The IUPAC name of 6,6-dimethyl-3-propyl-5,7-dihydro-1,2-benzoxazol-4-one (CID 749816) is 6,6-dimethyl-3-propyl-5,7-dihydro-1,2-benzoxazol-4-one.
What is the SMILES notation for 6,6-dimethyl-3-propyl-5,7-dihydro-1,2-benzoxazol-4-one?
The canonical SMILES for 6,6-dimethyl-3-propyl-5,7-dihydro-1,2-benzoxazol-4-one is CCCc1noc2c1C(=O)CC(C)(C)C2.
What is the InChIKey of 6,6-dimethyl-3-propyl-5,7-dihydro-1,2-benzoxazol-4-one?
The InChIKey is HKZFVBRFMCRFDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-4-5-8-11-9(14)6-12(2,3)7-10(11)15-13-8/h4-7H2,1-3H3.
What are the key properties of 6,6-dimethyl-3-propyl-5,7-dihydro-1,2-benzoxazol-4-one?
6,6-dimethyl-3-propyl-5,7-dihydro-1,2-benzoxazol-4-one has a molecular weight of 207.27 g/mol, XLogP of 2.78, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-3-propyl-5,7-dihydro-1,2-benzoxazol-4-one is sourced from PubChem (CID 749816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).