4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carbonitrile

C11H15NO — CID 2750869

IUPAC4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carbonitrile
SMILESCC12CCC(C(C#N)C1=O)C2(C)C
InChIInChI=1S/C11H15NO/c1-10(2)8-4-5-11(10,3)9(13)7(8)6-12/h7-8H,4-5H2,1-3H3
InChIKeyOARQTPOKKFBNSD-UHFFFAOYSA-N
MW177.25 g/mol
LogP2.15
Rot. Bonds

About 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carbonitrile

4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carbonitrile (PubChem CID 2750869) has the molecular formula C11H15NO and a molecular weight of 177.25 g/mol. Its IUPAC name is 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carbonitrile.

Molecular Properties

Compound Name4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carbonitrile
PubChem CID2750869
Molecular FormulaC11H15NO
Molecular Weight177.25 g/mol
Exact Mass177.12
IUPAC Name4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carbonitrile
SMILESCC12CCC(C(C#N)C1=O)C2(C)C
InChIInChI=1S/C11H15NO/c1-10(2)8-4-5-11(10,3)9(13)7(8)6-12/h7-8H,4-5H2,1-3H3
InChIKeyOARQTPOKKFBNSD-UHFFFAOYSA-N
XLogP2.15
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.25
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carbonitrile?
The IUPAC name of 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carbonitrile (CID 2750869) is 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carbonitrile.
What is the SMILES notation for 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carbonitrile?
The canonical SMILES for 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carbonitrile is CC12CCC(C(C#N)C1=O)C2(C)C.
What is the InChIKey of 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carbonitrile?
The InChIKey is OARQTPOKKFBNSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO/c1-10(2)8-4-5-11(10,3)9(13)7(8)6-12/h7-8H,4-5H2,1-3H3.
What are the key properties of 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carbonitrile?
4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carbonitrile has a molecular weight of 177.25 g/mol, XLogP of 2.15, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carbonitrile is sourced from PubChem (CID 2750869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).