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

C16H17NO2 — CID 806209

IUPAC3-benzyl-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one
SMILESCC1(C)CC(=O)c2c(Cc3ccccc3)noc2C1
InChIInChI=1S/C16H17NO2/c1-16(2)9-13(18)15-12(17-19-14(15)10-16)8-11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3
InChIKeyXBJQAOMWBPMIHQ-UHFFFAOYSA-N
MW255.32 g/mol
LogP3.42
Rot. Bonds2

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

3-benzyl-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one (PubChem CID 806209) has the molecular formula C16H17NO2 and a molecular weight of 255.32 g/mol. Its IUPAC name is 3-benzyl-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one.

Molecular Properties

Compound Name3-benzyl-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one
PubChem CID806209
Molecular FormulaC16H17NO2
Molecular Weight255.32 g/mol
Exact Mass255.13
IUPAC Name3-benzyl-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one
SMILESCC1(C)CC(=O)c2c(Cc3ccccc3)noc2C1
InChIInChI=1S/C16H17NO2/c1-16(2)9-13(18)15-12(17-19-14(15)10-16)8-11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3
InChIKeyXBJQAOMWBPMIHQ-UHFFFAOYSA-N
XLogP3.42
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one?
The IUPAC name of 3-benzyl-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one (CID 806209) is 3-benzyl-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one.
What is the SMILES notation for 3-benzyl-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one?
The canonical SMILES for 3-benzyl-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one is CC1(C)CC(=O)c2c(Cc3ccccc3)noc2C1.
What is the InChIKey of 3-benzyl-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one?
The InChIKey is XBJQAOMWBPMIHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2/c1-16(2)9-13(18)15-12(17-19-14(15)10-16)8-11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3.
What are the key properties of 3-benzyl-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one?
3-benzyl-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one has a molecular weight of 255.32 g/mol, XLogP of 3.42, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one is sourced from PubChem (CID 806209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).