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

C10H11NO2 — CID 143839020

IUPAC3,6-dimethyl-6H-cyclohepta[d][1,3]oxazol-2-one
SMILESCC1C=Cc2oc(=O)n(C)c2C=C1
InChIInChI=1S/C10H11NO2/c1-7-3-5-8-9(6-4-7)13-10(12)11(8)2/h3-7H,1-2H3
InChIKeySUCHFAPOBUXROH-UHFFFAOYSA-N
MW177.20 g/mol
LogP1.65
Rot. Bonds

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

3,6-dimethyl-6H-cyclohepta[d][1,3]oxazol-2-one (PubChem CID 143839020) has the molecular formula C10H11NO2 and a molecular weight of 177.20 g/mol. Its IUPAC name is 3,6-dimethyl-6H-cyclohepta[d][1,3]oxazol-2-one.

Molecular Properties

Compound Name3,6-dimethyl-6H-cyclohepta[d][1,3]oxazol-2-one
PubChem CID143839020
Molecular FormulaC10H11NO2
Molecular Weight177.20 g/mol
Exact Mass177.08
IUPAC Name3,6-dimethyl-6H-cyclohepta[d][1,3]oxazol-2-one
SMILESCC1C=Cc2oc(=O)n(C)c2C=C1
InChIInChI=1S/C10H11NO2/c1-7-3-5-8-9(6-4-7)13-10(12)11(8)2/h3-7H,1-2H3
InChIKeySUCHFAPOBUXROH-UHFFFAOYSA-N
XLogP1.65
TPSA35.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.20
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-6H-cyclohepta[d][1,3]oxazol-2-one
CID 123382803
3,7-Dimethyl-4,7-dihydrocyclohepta[e][1,3]oxazin-2-one
CID 142458909
ethane;5-ethyl-3-methyl-8H-cyclohepta[d][1,3]oxazol-2-one
CID 143342595
3-Methylcyclohepta[d][1,3]oxazol-2-one
CID 143468987
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-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-methyl-5-[(1Z)-2-propan-2-ylbuta-1,3-dienyl]-4-[(Z)-prop-1-enyl]-1,3-oxazol-2-one
CID 166472177
6-Methyl-3,6-dihydrocyclohepta[d][1,3]oxazol-2-one
CID 177159076

Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-6H-cyclohepta[d][1,3]oxazol-2-one?
The IUPAC name of 3,6-dimethyl-6H-cyclohepta[d][1,3]oxazol-2-one (CID 143839020) is 3,6-dimethyl-6H-cyclohepta[d][1,3]oxazol-2-one.
What is the SMILES notation for 3,6-dimethyl-6H-cyclohepta[d][1,3]oxazol-2-one?
The canonical SMILES for 3,6-dimethyl-6H-cyclohepta[d][1,3]oxazol-2-one is CC1C=Cc2oc(=O)n(C)c2C=C1.
What is the InChIKey of 3,6-dimethyl-6H-cyclohepta[d][1,3]oxazol-2-one?
The InChIKey is SUCHFAPOBUXROH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO2/c1-7-3-5-8-9(6-4-7)13-10(12)11(8)2/h3-7H,1-2H3.
What are the key properties of 3,6-dimethyl-6H-cyclohepta[d][1,3]oxazol-2-one?
3,6-dimethyl-6H-cyclohepta[d][1,3]oxazol-2-one has a molecular weight of 177.20 g/mol, XLogP of 1.65, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyl-6H-cyclohepta[d][1,3]oxazol-2-one is sourced from PubChem (CID 143839020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).