5,5-dimethyl-3H-cyclohepta[d][1,3]oxazol-2-one

C10H11NO2 — CID 143003456

IUPAC5,5-dimethyl-3H-cyclohepta[d][1,3]oxazol-2-one
SMILESCC1(C)C=CC=c2oc(=O)[nH]c2=C1
InChIInChI=1S/C10H11NO2/c1-10(2)5-3-4-8-7(6-10)11-9(12)13-8/h3-6H,1-2H3,(H,11,12)
InChIKeyVNQHTNUQBJJBIP-UHFFFAOYSA-N
MW177.20 g/mol
LogP0.12
Rot. Bonds

About 5,5-dimethyl-3H-cyclohepta[d][1,3]oxazol-2-one

5,5-dimethyl-3H-cyclohepta[d][1,3]oxazol-2-one (PubChem CID 143003456) has the molecular formula C10H11NO2 and a molecular weight of 177.20 g/mol. Its IUPAC name is 5,5-dimethyl-3H-cyclohepta[d][1,3]oxazol-2-one.

Molecular Properties

Compound Name5,5-dimethyl-3H-cyclohepta[d][1,3]oxazol-2-one
PubChem CID143003456
Molecular FormulaC10H11NO2
Molecular Weight177.20 g/mol
Exact Mass177.08
IUPAC Name5,5-dimethyl-3H-cyclohepta[d][1,3]oxazol-2-one
SMILESCC1(C)C=CC=c2oc(=O)[nH]c2=C1
InChIInChI=1S/C10H11NO2/c1-10(2)5-3-4-8-7(6-10)11-9(12)13-8/h3-6H,1-2H3,(H,11,12)
InChIKeyVNQHTNUQBJJBIP-UHFFFAOYSA-N
XLogP0.12
TPSA46.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.20
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-3H-cyclohepta[d][1,3]oxazol-2-one?
The IUPAC name of 5,5-dimethyl-3H-cyclohepta[d][1,3]oxazol-2-one (CID 143003456) is 5,5-dimethyl-3H-cyclohepta[d][1,3]oxazol-2-one.
What is the SMILES notation for 5,5-dimethyl-3H-cyclohepta[d][1,3]oxazol-2-one?
The canonical SMILES for 5,5-dimethyl-3H-cyclohepta[d][1,3]oxazol-2-one is CC1(C)C=CC=c2oc(=O)[nH]c2=C1.
What is the InChIKey of 5,5-dimethyl-3H-cyclohepta[d][1,3]oxazol-2-one?
The InChIKey is VNQHTNUQBJJBIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO2/c1-10(2)5-3-4-8-7(6-10)11-9(12)13-8/h3-6H,1-2H3,(H,11,12).
What are the key properties of 5,5-dimethyl-3H-cyclohepta[d][1,3]oxazol-2-one?
5,5-dimethyl-3H-cyclohepta[d][1,3]oxazol-2-one has a molecular weight of 177.20 g/mol, XLogP of 0.12, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-3H-cyclohepta[d][1,3]oxazol-2-one is sourced from PubChem (CID 143003456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).