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

C11H13NO2 — CID 143342596

IUPAC5-ethyl-3-methyl-8H-cyclohepta[d][1,3]oxazol-2-one
SMILESCCC1=Cc2c(oc(=O)n2C)CC=C1
InChIInChI=1S/C11H13NO2/c1-3-8-5-4-6-10-9(7-8)12(2)11(13)14-10/h4-5,7H,3,6H2,1-2H3
InChIKeyKQTWMTMPAMRRFL-UHFFFAOYSA-N
MW191.23 g/mol
LogP1.88
Rot. Bonds1

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

5-ethyl-3-methyl-8H-cyclohepta[d][1,3]oxazol-2-one (PubChem CID 143342596) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is 5-ethyl-3-methyl-8H-cyclohepta[d][1,3]oxazol-2-one.

Molecular Properties

Compound Name5-ethyl-3-methyl-8H-cyclohepta[d][1,3]oxazol-2-one
PubChem CID143342596
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Name5-ethyl-3-methyl-8H-cyclohepta[d][1,3]oxazol-2-one
SMILESCCC1=Cc2c(oc(=O)n2C)CC=C1
InChIInChI=1S/C11H13NO2/c1-3-8-5-4-6-10-9(7-8)12(2)11(13)14-10/h4-5,7H,3,6H2,1-2H3
InChIKeyKQTWMTMPAMRRFL-UHFFFAOYSA-N
XLogP1.88
TPSA35.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-ethyl-5-methyl-4-[(1Z)-2-methylbuta-1,3-dienyl]-1,3-oxazol-2-one
CID 88266419
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
ethane;5-ethyl-3-methyl-8H-cyclohepta[d][1,3]oxazol-2-one
CID 143342595
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
6-Ethenyl-3-methyl-6,7-dihydro-1,3-benzoxazol-2-one
CID 146550515
3,5-Diethylcyclohepta[d][1,3]oxazol-2-one
CID 143588695

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-3-methyl-8H-cyclohepta[d][1,3]oxazol-2-one?
The IUPAC name of 5-ethyl-3-methyl-8H-cyclohepta[d][1,3]oxazol-2-one (CID 143342596) is 5-ethyl-3-methyl-8H-cyclohepta[d][1,3]oxazol-2-one.
What is the SMILES notation for 5-ethyl-3-methyl-8H-cyclohepta[d][1,3]oxazol-2-one?
The canonical SMILES for 5-ethyl-3-methyl-8H-cyclohepta[d][1,3]oxazol-2-one is CCC1=Cc2c(oc(=O)n2C)CC=C1.
What is the InChIKey of 5-ethyl-3-methyl-8H-cyclohepta[d][1,3]oxazol-2-one?
The InChIKey is KQTWMTMPAMRRFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2/c1-3-8-5-4-6-10-9(7-8)12(2)11(13)14-10/h4-5,7H,3,6H2,1-2H3.
What are the key properties of 5-ethyl-3-methyl-8H-cyclohepta[d][1,3]oxazol-2-one?
5-ethyl-3-methyl-8H-cyclohepta[d][1,3]oxazol-2-one has a molecular weight of 191.23 g/mol, XLogP of 1.88, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-3-methyl-8H-cyclohepta[d][1,3]oxazol-2-one is sourced from PubChem (CID 143342596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).