3-(5-methylcyclohepta-1,4,6-trien-1-yl)-1,3-oxazol-2-one

C11H11NO2 — CID 70342283

IUPAC3-(5-methylcyclohepta-1,4,6-trien-1-yl)-1,3-oxazol-2-one
SMILESCC1=CCC=C(n2ccoc2=O)C=C1
InChIInChI=1S/C11H11NO2/c1-9-3-2-4-10(6-5-9)12-7-8-14-11(12)13/h3-8H,2H2,1H3
InChIKeyCHOBBUVFMZMIFC-UHFFFAOYSA-N
MW189.21 g/mol
LogP2.19
Rot. Bonds1

About 3-(5-methylcyclohepta-1,4,6-trien-1-yl)-1,3-oxazol-2-one

3-(5-methylcyclohepta-1,4,6-trien-1-yl)-1,3-oxazol-2-one (PubChem CID 70342283) has the molecular formula C11H11NO2 and a molecular weight of 189.21 g/mol. Its IUPAC name is 3-(5-methylcyclohepta-1,4,6-trien-1-yl)-1,3-oxazol-2-one.

Molecular Properties

Compound Name3-(5-methylcyclohepta-1,4,6-trien-1-yl)-1,3-oxazol-2-one
PubChem CID70342283
Molecular FormulaC11H11NO2
Molecular Weight189.21 g/mol
Exact Mass189.08
IUPAC Name3-(5-methylcyclohepta-1,4,6-trien-1-yl)-1,3-oxazol-2-one
SMILESCC1=CCC=C(n2ccoc2=O)C=C1
InChIInChI=1S/C11H11NO2/c1-9-3-2-4-10(6-5-9)12-7-8-14-11(12)13/h3-8H,2H2,1H3
InChIKeyCHOBBUVFMZMIFC-UHFFFAOYSA-N
XLogP2.19
TPSA35.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Methyl 2,5-dimethylazepine-1-carboxylate
CID 14927383
Ethyl 2,5-dimethylazepine-1-carboxylate
CID 21821144
Ethyl 3,6-dimethylazepine-1-carboxylate
CID 86001822
ethenyl 2-methyl-2H-pyridine-1-carboxylate
CID 134986100
1H-Azepine-1-carboxylic acid, 3-methyl-, methyl ester
CID 584072
Ethyl 2-propan-2-ylazepine-1-carboxylate
CID 21821812
ethyl 2,4-dimethyl-2H-pyridine-1-carboxylate
CID 13415533
Ethyl cyclopenta[g]quinoline-1-carboxylate
CID 88206901
3-[(4Z)-6-methylhepta-4,6-dien-3-yl]-1,3-oxazol-2-one
CID 88276877
ethane;ethyl 2,4-dimethyl-2H-pyridine-1-carboxylate
CID 91229673
Methyl 5,6-dihydroindole-1-carboxylate
CID 129208479
methyl 2H-cyclohepta[b]pyrrole-1-carboxylate
CID 141147808

Frequently Asked Questions

What is the IUPAC name of 3-(5-methylcyclohepta-1,4,6-trien-1-yl)-1,3-oxazol-2-one?
The IUPAC name of 3-(5-methylcyclohepta-1,4,6-trien-1-yl)-1,3-oxazol-2-one (CID 70342283) is 3-(5-methylcyclohepta-1,4,6-trien-1-yl)-1,3-oxazol-2-one.
What is the SMILES notation for 3-(5-methylcyclohepta-1,4,6-trien-1-yl)-1,3-oxazol-2-one?
The canonical SMILES for 3-(5-methylcyclohepta-1,4,6-trien-1-yl)-1,3-oxazol-2-one is CC1=CCC=C(n2ccoc2=O)C=C1.
What is the InChIKey of 3-(5-methylcyclohepta-1,4,6-trien-1-yl)-1,3-oxazol-2-one?
The InChIKey is CHOBBUVFMZMIFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2/c1-9-3-2-4-10(6-5-9)12-7-8-14-11(12)13/h3-8H,2H2,1H3.
What are the key properties of 3-(5-methylcyclohepta-1,4,6-trien-1-yl)-1,3-oxazol-2-one?
3-(5-methylcyclohepta-1,4,6-trien-1-yl)-1,3-oxazol-2-one has a molecular weight of 189.21 g/mol, XLogP of 2.19, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methylcyclohepta-1,4,6-trien-1-yl)-1,3-oxazol-2-one is sourced from PubChem (CID 70342283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).