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

C12H17NO2 — CID 143533128

IUPAC6,6-dimethyl-3H-cyclohepta[d][1,3]oxazol-2-one;ethane
SMILESCC.CC1(C)C=Cc2[nH]c(=O)oc2C=C1
InChIInChI=1S/C10H11NO2.C2H6/c1-10(2)5-3-7-8(4-6-10)13-9(12)11-7;1-2/h3-6H,1-2H3,(H,11,12);1-2H3
InChIKeyNZZNKDZMDRRLJI-UHFFFAOYSA-N
MW207.27 g/mol
LogP3.06
Rot. Bonds

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

6,6-dimethyl-3H-cyclohepta[d][1,3]oxazol-2-one;ethane (PubChem CID 143533128) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is 6,6-dimethyl-3H-cyclohepta[d][1,3]oxazol-2-one;ethane.

Molecular Properties

Compound Name6,6-dimethyl-3H-cyclohepta[d][1,3]oxazol-2-one;ethane
PubChem CID143533128
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name6,6-dimethyl-3H-cyclohepta[d][1,3]oxazol-2-one;ethane
SMILESCC.CC1(C)C=Cc2[nH]c(=O)oc2C=C1
InChIInChI=1S/C10H11NO2.C2H6/c1-10(2)5-3-7-8(4-6-10)13-9(12)11-7;1-2/h3-6H,1-2H3,(H,11,12);1-2H3
InChIKeyNZZNKDZMDRRLJI-UHFFFAOYSA-N
XLogP3.06
TPSA46.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-3H-cyclohepta[d][1,3]oxazol-2-one;ethane?
The IUPAC name of 6,6-dimethyl-3H-cyclohepta[d][1,3]oxazol-2-one;ethane (CID 143533128) is 6,6-dimethyl-3H-cyclohepta[d][1,3]oxazol-2-one;ethane.
What is the SMILES notation for 6,6-dimethyl-3H-cyclohepta[d][1,3]oxazol-2-one;ethane?
The canonical SMILES for 6,6-dimethyl-3H-cyclohepta[d][1,3]oxazol-2-one;ethane is CC.CC1(C)C=Cc2[nH]c(=O)oc2C=C1.
What is the InChIKey of 6,6-dimethyl-3H-cyclohepta[d][1,3]oxazol-2-one;ethane?
The InChIKey is NZZNKDZMDRRLJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO2.C2H6/c1-10(2)5-3-7-8(4-6-10)13-9(12)11-7;1-2/h3-6H,1-2H3,(H,11,12);1-2H3.
What are the key properties of 6,6-dimethyl-3H-cyclohepta[d][1,3]oxazol-2-one;ethane?
6,6-dimethyl-3H-cyclohepta[d][1,3]oxazol-2-one;ethane has a molecular weight of 207.27 g/mol, XLogP of 3.06, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-3H-cyclohepta[d][1,3]oxazol-2-one;ethane is sourced from PubChem (CID 143533128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).