7-ethyl-7-methyl-3H-cyclohepta[d][1,3]oxazol-2-one

C11H13NO2 — CID 153397780

IUPAC7-ethyl-7-methyl-3H-cyclohepta[d][1,3]oxazol-2-one
SMILESCCC1(C)C=CC=c2[nH]c(=O)oc2=C1
InChIInChI=1S/C11H13NO2/c1-3-11(2)6-4-5-8-9(7-11)14-10(13)12-8/h4-7H,3H2,1-2H3,(H,12,13)
InChIKeyYSAVCWDCJIXXIA-UHFFFAOYSA-N
MW191.23 g/mol
LogP0.51
Rot. Bonds1

About 7-ethyl-7-methyl-3H-cyclohepta[d][1,3]oxazol-2-one

7-ethyl-7-methyl-3H-cyclohepta[d][1,3]oxazol-2-one (PubChem CID 153397780) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is 7-ethyl-7-methyl-3H-cyclohepta[d][1,3]oxazol-2-one.

Molecular Properties

Compound Name7-ethyl-7-methyl-3H-cyclohepta[d][1,3]oxazol-2-one
PubChem CID153397780
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Name7-ethyl-7-methyl-3H-cyclohepta[d][1,3]oxazol-2-one
SMILESCCC1(C)C=CC=c2[nH]c(=O)oc2=C1
InChIInChI=1S/C11H13NO2/c1-3-11(2)6-4-5-8-9(7-11)14-10(13)12-8/h4-7H,3H2,1-2H3,(H,12,13)
InChIKeyYSAVCWDCJIXXIA-UHFFFAOYSA-N
XLogP0.51
TPSA46.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

6-methyl-5,6-dihydro-3H-1,3-benzoxazol-2-one
CID 68030197
(4E,5E)-5-[(E)-4,4-dimethylpent-2-enylidene]-4-ethylidene-1,3-oxazolidin-2-one
CID 71012702
(5R)-5-methyl-5,6-dihydro-3H-1,3-benzoxazol-2-one
CID 89024034
5-methyl-5,6-dihydro-3H-1,3-benzoxazol-2-one
CID 89029209
5-Ethylidene-4-propylidene-1,3-oxazolidin-2-one
CID 123289178
(4E,5E)-5-ethylidene-4-[(Z)-2-methylbut-2-enylidene]-1,3-oxazolidin-2-one
CID 135202415
(Z)-3-(2-oxo-3,5-dihydrocyclohepta[d][1,3]oxazol-7-yl)prop-2-enenitrile
CID 142272085
3,7-Dihydrocyclohepta[d][1,3]oxazol-2-one;ethane;molecular hydrogen
CID 142448158
7-Methyl-3,7-dihydrocyclohepta[d][1,3]oxazol-2-one;propane
CID 142969705
5,5-dimethyl-3H-cyclohepta[d][1,3]oxazol-2-one
CID 143003456
5,7,8-trimethyl-7-sulfanyl-3H-cyclohepta[d][1,3]oxazol-2-one
CID 143554738
7,7-dimethyl-3H-cyclohepta[d][1,3]oxazol-2-one
CID 143776291

Frequently Asked Questions

What is the IUPAC name of 7-ethyl-7-methyl-3H-cyclohepta[d][1,3]oxazol-2-one?
The IUPAC name of 7-ethyl-7-methyl-3H-cyclohepta[d][1,3]oxazol-2-one (CID 153397780) is 7-ethyl-7-methyl-3H-cyclohepta[d][1,3]oxazol-2-one.
What is the SMILES notation for 7-ethyl-7-methyl-3H-cyclohepta[d][1,3]oxazol-2-one?
The canonical SMILES for 7-ethyl-7-methyl-3H-cyclohepta[d][1,3]oxazol-2-one is CCC1(C)C=CC=c2[nH]c(=O)oc2=C1.
What is the InChIKey of 7-ethyl-7-methyl-3H-cyclohepta[d][1,3]oxazol-2-one?
The InChIKey is YSAVCWDCJIXXIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2/c1-3-11(2)6-4-5-8-9(7-11)14-10(13)12-8/h4-7H,3H2,1-2H3,(H,12,13).
What are the key properties of 7-ethyl-7-methyl-3H-cyclohepta[d][1,3]oxazol-2-one?
7-ethyl-7-methyl-3H-cyclohepta[d][1,3]oxazol-2-one has a molecular weight of 191.23 g/mol, XLogP of 0.51, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-7-methyl-3H-cyclohepta[d][1,3]oxazol-2-one is sourced from PubChem (CID 153397780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).