3,5-diethylcyclohepta[d][1,3]oxazol-2-one

C12H13NO2 — CID 143588695

IUPAC3,5-diethylcyclohepta[d][1,3]oxazol-2-one
SMILESCCC1=Cc2c(oc(=O)n2CC)C=C=C1
InChIInChI=1S/C12H13NO2/c1-3-9-6-5-7-11-10(8-9)13(4-2)12(14)15-11/h6-8H,3-4H2,1-2H3
InChIKeyIUTMMQYAAYTCQF-UHFFFAOYSA-N
MW203.24 g/mol
LogP2.44
Rot. Bonds2

About 3,5-diethylcyclohepta[d][1,3]oxazol-2-one

3,5-diethylcyclohepta[d][1,3]oxazol-2-one (PubChem CID 143588695) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is 3,5-diethylcyclohepta[d][1,3]oxazol-2-one.

Molecular Properties

Compound Name3,5-diethylcyclohepta[d][1,3]oxazol-2-one
PubChem CID143588695
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Name3,5-diethylcyclohepta[d][1,3]oxazol-2-one
SMILESCCC1=Cc2c(oc(=O)n2CC)C=C=C1
InChIInChI=1S/C12H13NO2/c1-3-9-6-5-7-11-10(8-9)13(4-2)12(14)15-11/h6-8H,3-4H2,1-2H3
InChIKeyIUTMMQYAAYTCQF-UHFFFAOYSA-N
XLogP2.44
TPSA35.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 52.44
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-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
6-ethyl-3-propan-2-yl-4H-cyclohepta[d][1,3]oxazol-2-one
CID 143587682
3,5-Diethylcyclohepta[d][1,3]oxazol-2-one;ethane
CID 143588694
3-ethyl-5-[(1Z,3Z)-3-ethylpenta-1,3-dienyl]-4-methyl-1,3-oxazol-2-one
CID 143588735
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-ethyl-6-methyl-6H-cyclohepta[d][1,3]oxazol-2-one
CID 145369363
6,6-Dimethyl-3-propan-2-ylcyclohepta[d][1,3]oxazol-2-one;ethane
CID 145369365
3,6-dimethyl-7H-cyclohepta[d][1,3]oxazol-2-one
CID 163863006
3-methyl-5-[(1Z)-2-propan-2-ylbuta-1,3-dienyl]-4-[(Z)-prop-1-enyl]-1,3-oxazol-2-one
CID 166472177

Frequently Asked Questions

What is the IUPAC name of 3,5-diethylcyclohepta[d][1,3]oxazol-2-one?
The IUPAC name of 3,5-diethylcyclohepta[d][1,3]oxazol-2-one (CID 143588695) is 3,5-diethylcyclohepta[d][1,3]oxazol-2-one.
What is the SMILES notation for 3,5-diethylcyclohepta[d][1,3]oxazol-2-one?
The canonical SMILES for 3,5-diethylcyclohepta[d][1,3]oxazol-2-one is CCC1=Cc2c(oc(=O)n2CC)C=C=C1.
What is the InChIKey of 3,5-diethylcyclohepta[d][1,3]oxazol-2-one?
The InChIKey is IUTMMQYAAYTCQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2/c1-3-9-6-5-7-11-10(8-9)13(4-2)12(14)15-11/h6-8H,3-4H2,1-2H3.
What are the key properties of 3,5-diethylcyclohepta[d][1,3]oxazol-2-one?
3,5-diethylcyclohepta[d][1,3]oxazol-2-one has a molecular weight of 203.24 g/mol, XLogP of 2.44, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diethylcyclohepta[d][1,3]oxazol-2-one is sourced from PubChem (CID 143588695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).