ethane;5-ethyl-3-methyl-8H-cyclohepta[d][1,3]oxazol-2-one

C13H19NO2 — CID 143342595

IUPACethane;5-ethyl-3-methyl-8H-cyclohepta[d][1,3]oxazol-2-one
SMILESCC.CCC1=Cc2c(oc(=O)n2C)CC=C1
InChIInChI=1S/C11H13NO2.C2H6/c1-3-8-5-4-6-10-9(7-8)12(2)11(13)14-10;1-2/h4-5,7H,3,6H2,1-2H3;1-2H3
InChIKeyKRJFNROPLVERNB-UHFFFAOYSA-N
MW221.30 g/mol
LogP2.91
Rot. Bonds1

About ethane;5-ethyl-3-methyl-8H-cyclohepta[d][1,3]oxazol-2-one

ethane;5-ethyl-3-methyl-8H-cyclohepta[d][1,3]oxazol-2-one (PubChem CID 143342595) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is ethane;5-ethyl-3-methyl-8H-cyclohepta[d][1,3]oxazol-2-one.

Molecular Properties

Compound Nameethane;5-ethyl-3-methyl-8H-cyclohepta[d][1,3]oxazol-2-one
PubChem CID143342595
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Nameethane;5-ethyl-3-methyl-8H-cyclohepta[d][1,3]oxazol-2-one
SMILESCC.CCC1=Cc2c(oc(=O)n2C)CC=C1
InChIInChI=1S/C11H13NO2.C2H6/c1-3-8-5-4-6-10-9(7-8)12(2)11(13)14-10;1-2/h4-5,7H,3,6H2,1-2H3;1-2H3
InChIKeyKRJFNROPLVERNB-UHFFFAOYSA-N
XLogP2.91
TPSA35.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethane;5-ethyl-3-methyl-8H-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

3,5-Dimethyl-4-prop-1-en-2-yl-1,3-oxazol-2-one
CID 118208360
3-methyl-6H-cyclohepta[d][1,3]oxazol-2-one
CID 123382803
3,5-Diethylcyclohepta[d][1,3]oxazol-2-one;ethane
CID 143588694
ethane;3-methyl-6H-cyclohepta[d][1,3]oxazol-2-one
CID 143798284
3,6-dimethyl-6H-cyclohepta[d][1,3]oxazol-2-one
CID 143839020
3-methyl-5-[(1Z)-2-propan-2-ylbuta-1,3-dienyl]-4-[(Z)-prop-1-enyl]-1,3-oxazol-2-one
CID 166472177
5-ethyl-3-methyl-8H-cyclohepta[d][1,3]oxazol-2-one
CID 143342596
3,5-Diethylcyclohepta[d][1,3]oxazol-2-one
CID 143588695

Frequently Asked Questions

What is the IUPAC name of ethane;5-ethyl-3-methyl-8H-cyclohepta[d][1,3]oxazol-2-one?
The IUPAC name of ethane;5-ethyl-3-methyl-8H-cyclohepta[d][1,3]oxazol-2-one (CID 143342595) is ethane;5-ethyl-3-methyl-8H-cyclohepta[d][1,3]oxazol-2-one.
What is the SMILES notation for ethane;5-ethyl-3-methyl-8H-cyclohepta[d][1,3]oxazol-2-one?
The canonical SMILES for ethane;5-ethyl-3-methyl-8H-cyclohepta[d][1,3]oxazol-2-one is CC.CCC1=Cc2c(oc(=O)n2C)CC=C1.
What is the InChIKey of ethane;5-ethyl-3-methyl-8H-cyclohepta[d][1,3]oxazol-2-one?
The InChIKey is KRJFNROPLVERNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2.C2H6/c1-3-8-5-4-6-10-9(7-8)12(2)11(13)14-10;1-2/h4-5,7H,3,6H2,1-2H3;1-2H3.
What are the key properties of ethane;5-ethyl-3-methyl-8H-cyclohepta[d][1,3]oxazol-2-one?
ethane;5-ethyl-3-methyl-8H-cyclohepta[d][1,3]oxazol-2-one has a molecular weight of 221.30 g/mol, XLogP of 2.91, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-ethyl-3-methyl-8H-cyclohepta[d][1,3]oxazol-2-one is sourced from PubChem (CID 143342595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).