3,6-dimethyl-7H-cyclohepta[d][1,3]oxazol-2-one

C10H11NO2 — CID 163863006

IUPAC3,6-dimethyl-7H-cyclohepta[d][1,3]oxazol-2-one
SMILESCC1=CC=c2c(oc(=O)n2C)=CC1
InChIInChI=1S/C10H11NO2/c1-7-3-5-8-9(6-4-7)13-10(12)11(8)2/h3,5-6H,4H2,1-2H3
InChIKeyPEENZVHRKNKXPI-UHFFFAOYSA-N
MW177.20 g/mol
LogP-0.11
Rot. Bonds

About 3,6-dimethyl-7H-cyclohepta[d][1,3]oxazol-2-one

3,6-dimethyl-7H-cyclohepta[d][1,3]oxazol-2-one (PubChem CID 163863006) has the molecular formula C10H11NO2 and a molecular weight of 177.20 g/mol. Its IUPAC name is 3,6-dimethyl-7H-cyclohepta[d][1,3]oxazol-2-one.

Molecular Properties

Compound Name3,6-dimethyl-7H-cyclohepta[d][1,3]oxazol-2-one
PubChem CID163863006
Molecular FormulaC10H11NO2
Molecular Weight177.20 g/mol
Exact Mass177.08
IUPAC Name3,6-dimethyl-7H-cyclohepta[d][1,3]oxazol-2-one
SMILESCC1=CC=c2c(oc(=O)n2C)=CC1
InChIInChI=1S/C10H11NO2/c1-7-3-5-8-9(6-4-7)13-10(12)11(8)2/h3,5-6H,4H2,1-2H3
InChIKeyPEENZVHRKNKXPI-UHFFFAOYSA-N
XLogP-0.11
TPSA35.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.20
LogP ≤ 5-0.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3,6-dimethyl-7H-cyclohepta[d][1,3]oxazol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-But-2-enylidene-3-methyl-5-(2-methylpentylidene)-1,3-oxazolidin-2-one
CID 123947762
3-Methyl-4-methylidene-5-pentan-3-ylidene-1,3-oxazolidin-2-one
CID 141769938
3,5-Diethylcyclohepta[d][1,3]oxazol-2-one;ethane
CID 143588694
3-Methyl-5,6-dihydro-1,3-benzoxazol-2-one
CID 163865685
(5E)-5-ethylidene-3-methyl-6H-1,3-benzoxazol-2-one
CID 163886084
(4E,5E)-4-[(2Z,4E)-hexa-2,4-dienylidene]-3-methyl-5-propylidene-1,3-oxazolidin-2-one
CID 164028663
Ethane;3-methyl-5,6-dihydro-1,3-benzoxazol-2-one
CID 165131331
ethane;(4E,5E)-3-methyl-5-prop-2-enylidene-4-propylidene-1,3-oxazolidin-2-one
CID 171626922
ethane;(4E,5E)-3-methyl-5-prop-2-enylidene-4-propylidene-1,3-oxazolidin-2-one
CID 172591285
(4E)-3-methyl-5-methylidene-4-(2-methylprop-2-enylidene)-1,3-oxazolidin-2-one
CID 178087607
3,5-Diethylcyclohepta[d][1,3]oxazol-2-one
CID 143588695
3-Propan-2-yl-5,6-dihydro-1,3-benzoxazol-2-one
CID 165131186

Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-7H-cyclohepta[d][1,3]oxazol-2-one?
The IUPAC name of 3,6-dimethyl-7H-cyclohepta[d][1,3]oxazol-2-one (CID 163863006) is 3,6-dimethyl-7H-cyclohepta[d][1,3]oxazol-2-one.
What is the SMILES notation for 3,6-dimethyl-7H-cyclohepta[d][1,3]oxazol-2-one?
The canonical SMILES for 3,6-dimethyl-7H-cyclohepta[d][1,3]oxazol-2-one is CC1=CC=c2c(oc(=O)n2C)=CC1.
What is the InChIKey of 3,6-dimethyl-7H-cyclohepta[d][1,3]oxazol-2-one?
The InChIKey is PEENZVHRKNKXPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO2/c1-7-3-5-8-9(6-4-7)13-10(12)11(8)2/h3,5-6H,4H2,1-2H3.
What are the key properties of 3,6-dimethyl-7H-cyclohepta[d][1,3]oxazol-2-one?
3,6-dimethyl-7H-cyclohepta[d][1,3]oxazol-2-one has a molecular weight of 177.20 g/mol, XLogP of -0.11, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyl-7H-cyclohepta[d][1,3]oxazol-2-one is sourced from PubChem (CID 163863006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).