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

C12H17NO2 — CID 96616658

IUPAC6,6-dimethyl-2-propan-2-yl-5,7-dihydro-1,3-benzoxazol-4-one
SMILESCC(C)c1nc2c(o1)CC(C)(C)CC2=O
InChIInChI=1S/C12H17NO2/c1-7(2)11-13-10-8(14)5-12(3,4)6-9(10)15-11/h7H,5-6H2,1-4H3
InChIKeyHFFMCVKZOHBWNR-UHFFFAOYSA-N
MW207.27 g/mol
LogP2.95
Rot. Bonds1

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

6,6-dimethyl-2-propan-2-yl-5,7-dihydro-1,3-benzoxazol-4-one (PubChem CID 96616658) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is 6,6-dimethyl-2-propan-2-yl-5,7-dihydro-1,3-benzoxazol-4-one.

Molecular Properties

Compound Name6,6-dimethyl-2-propan-2-yl-5,7-dihydro-1,3-benzoxazol-4-one
PubChem CID96616658
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name6,6-dimethyl-2-propan-2-yl-5,7-dihydro-1,3-benzoxazol-4-one
SMILESCC(C)c1nc2c(o1)CC(C)(C)CC2=O
InChIInChI=1S/C12H17NO2/c1-7(2)11-13-10-8(14)5-12(3,4)6-9(10)15-11/h7H,5-6H2,1-4H3
InChIKeyHFFMCVKZOHBWNR-UHFFFAOYSA-N
XLogP2.95
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 6,6-dimethyl-2-propan-2-yl-5,7-dihydro-1,3-benzoxazol-4-one with MolForge

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Related Compounds

BH517-T2SO
CID 139595575
2-Propyl-6-(thian-3-yl)-6,7-dihydro-5H-1,3-benzoxazol-4-one
CID 139595785
2-ethyl-6-(2-ethylsulfanylpropyl)-6,7-dihydro-5H-1,3-benzoxazol-4-one
CID 3326827
Tepraloxydim metabolite DP-2
CID 101134236
Clethodim oxazole sulfoxide
CID 139595494
6a[2a(Ethanesulfonyl)propyl]a2aethyla4,5,6,7atetrahydroa1,3abenzoxazola4aone
CID 139595985
BH517-T2SO2
CID 139597156
6-[2-(ethylthio)propyl]-2-propyl-6,7-dihydro-1,3-benzoxazol-4(5H)-one
CID 3806600
2-(chloromethyl)-6,6-dimethyl-6,7-dihydrobenzo[d]oxazol-4(5H)-one
CID 11229625
6,6-dimethyl-2-propyl-6,7-dihydrobenzo[d]oxazol-4(5H)-one
CID 927465
Methyl 6,6-dimethyl-4-oxo-2-propyl-4,5,6,7-tetrahydro-1,3-benzoxazole-7-carboxylate
CID 4916151
4,4-Dimethyl-1-(5-methyl-2-pentyl-1,3-oxazol-4-yl)pentan-1-one
CID 10491949

Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-2-propan-2-yl-5,7-dihydro-1,3-benzoxazol-4-one?
The IUPAC name of 6,6-dimethyl-2-propan-2-yl-5,7-dihydro-1,3-benzoxazol-4-one (CID 96616658) is 6,6-dimethyl-2-propan-2-yl-5,7-dihydro-1,3-benzoxazol-4-one.
What is the SMILES notation for 6,6-dimethyl-2-propan-2-yl-5,7-dihydro-1,3-benzoxazol-4-one?
The canonical SMILES for 6,6-dimethyl-2-propan-2-yl-5,7-dihydro-1,3-benzoxazol-4-one is CC(C)c1nc2c(o1)CC(C)(C)CC2=O.
What is the InChIKey of 6,6-dimethyl-2-propan-2-yl-5,7-dihydro-1,3-benzoxazol-4-one?
The InChIKey is HFFMCVKZOHBWNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-7(2)11-13-10-8(14)5-12(3,4)6-9(10)15-11/h7H,5-6H2,1-4H3.
What are the key properties of 6,6-dimethyl-2-propan-2-yl-5,7-dihydro-1,3-benzoxazol-4-one?
6,6-dimethyl-2-propan-2-yl-5,7-dihydro-1,3-benzoxazol-4-one has a molecular weight of 207.27 g/mol, XLogP of 2.95, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-2-propan-2-yl-5,7-dihydro-1,3-benzoxazol-4-one is sourced from PubChem (CID 96616658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).