3-ethyl-6-methyl-6H-cyclohepta[d][1,3]oxazol-2-one

C11H13NO2 — CID 145369363

IUPAC3-ethyl-6-methyl-6H-cyclohepta[d][1,3]oxazol-2-one
SMILESCCn1c2c(oc1=O)C=CC(C)C=C2
InChIInChI=1S/C11H13NO2/c1-3-12-9-6-4-8(2)5-7-10(9)14-11(12)13/h4-8H,3H2,1-2H3
InChIKeyUQHJSKCQNNAIPY-UHFFFAOYSA-N
MW191.23 g/mol
LogP2.14
Rot. Bonds1

About 3-ethyl-6-methyl-6H-cyclohepta[d][1,3]oxazol-2-one

3-ethyl-6-methyl-6H-cyclohepta[d][1,3]oxazol-2-one (PubChem CID 145369363) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is 3-ethyl-6-methyl-6H-cyclohepta[d][1,3]oxazol-2-one.

Molecular Properties

Compound Name3-ethyl-6-methyl-6H-cyclohepta[d][1,3]oxazol-2-one
PubChem CID145369363
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Name3-ethyl-6-methyl-6H-cyclohepta[d][1,3]oxazol-2-one
SMILESCCn1c2c(oc1=O)C=CC(C)C=C2
InChIInChI=1S/C11H13NO2/c1-3-12-9-6-4-8(2)5-7-10(9)14-11(12)13/h4-8H,3H2,1-2H3
InChIKeyUQHJSKCQNNAIPY-UHFFFAOYSA-N
XLogP2.14
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 ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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3-ethyl-6-sulfanyl-1,3-benzoxazol-2-one
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2,6-dimethyl-6H-cyclohepta[d][1,3]oxazole;ethene
CID 143975792
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5-tert-butyl-3-ethyl-7-methyl-1,3-benzoxazol-2-one
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6-[cyclopropyl(methylamino)methyl]-3-ethyl-1,3-benzoxazol-2-one
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6-[chloro-(2-methylcyclopropyl)methyl]-3-ethyl-1,3-benzoxazol-2-one
CID 62300567
3-ethyl-6-[methylamino(oxolan-2-yl)methyl]-1,3-benzoxazol-2-one
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CID 62301111
3-ethyl-5-(hydroxymethyl)-1,3-benzoxazol-2-one
CID 82357274
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CID 23349956

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-6-methyl-6H-cyclohepta[d][1,3]oxazol-2-one?
The IUPAC name of 3-ethyl-6-methyl-6H-cyclohepta[d][1,3]oxazol-2-one (CID 145369363) is 3-ethyl-6-methyl-6H-cyclohepta[d][1,3]oxazol-2-one.
What is the SMILES notation for 3-ethyl-6-methyl-6H-cyclohepta[d][1,3]oxazol-2-one?
The canonical SMILES for 3-ethyl-6-methyl-6H-cyclohepta[d][1,3]oxazol-2-one is CCn1c2c(oc1=O)C=CC(C)C=C2.
What is the InChIKey of 3-ethyl-6-methyl-6H-cyclohepta[d][1,3]oxazol-2-one?
The InChIKey is UQHJSKCQNNAIPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2/c1-3-12-9-6-4-8(2)5-7-10(9)14-11(12)13/h4-8H,3H2,1-2H3.
What are the key properties of 3-ethyl-6-methyl-6H-cyclohepta[d][1,3]oxazol-2-one?
3-ethyl-6-methyl-6H-cyclohepta[d][1,3]oxazol-2-one has a molecular weight of 191.23 g/mol, XLogP of 2.14, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-6-methyl-6H-cyclohepta[d][1,3]oxazol-2-one is sourced from PubChem (CID 145369363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).