2-[(1S,4S,7R)-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]acetonitrile

C11H15NO — CID 6993220

IUPAC2-[(1S,4S,7R)-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]acetonitrile
SMILESC[C@@]12CC[C@@H](CC1=O)[C@@]2(C)CC#N
InChIInChI=1S/C11H15NO/c1-10(5-6-12)8-3-4-11(10,2)9(13)7-8/h8H,3-5,7H2,1-2H3/t8-,10+,11+/m0/s1
InChIKeyUVEPRMFVWGJPFS-JMJZKYOTSA-N
MW177.25 g/mol
LogP2.30
Rot. Bonds1

About 2-[(1S,4S,7R)-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]acetonitrile

2-[(1S,4S,7R)-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]acetonitrile (PubChem CID 6993220) has the molecular formula C11H15NO and a molecular weight of 177.25 g/mol. Its IUPAC name is 2-[(1S,4S,7R)-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]acetonitrile.

Molecular Properties

Compound Name2-[(1S,4S,7R)-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]acetonitrile
PubChem CID6993220
Molecular FormulaC11H15NO
Molecular Weight177.25 g/mol
Exact Mass177.12
IUPAC Name2-[(1S,4S,7R)-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]acetonitrile
SMILESC[C@@]12CC[C@@H](CC1=O)[C@@]2(C)CC#N
InChIInChI=1S/C11H15NO/c1-10(5-6-12)8-3-4-11(10,2)9(13)7-8/h8H,3-5,7H2,1-2H3/t8-,10+,11+/m0/s1
InChIKeyUVEPRMFVWGJPFS-JMJZKYOTSA-N
XLogP2.30
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.25
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,4S,7R)-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]acetonitrile?
The IUPAC name of 2-[(1S,4S,7R)-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]acetonitrile (CID 6993220) is 2-[(1S,4S,7R)-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]acetonitrile.
What is the SMILES notation for 2-[(1S,4S,7R)-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]acetonitrile?
The canonical SMILES for 2-[(1S,4S,7R)-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]acetonitrile is C[C@@]12CC[C@@H](CC1=O)[C@@]2(C)CC#N.
What is the InChIKey of 2-[(1S,4S,7R)-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]acetonitrile?
The InChIKey is UVEPRMFVWGJPFS-JMJZKYOTSA-N. The full InChI is InChI=1S/C11H15NO/c1-10(5-6-12)8-3-4-11(10,2)9(13)7-8/h8H,3-5,7H2,1-2H3/t8-,10+,11+/m0/s1.
What are the key properties of 2-[(1S,4S,7R)-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]acetonitrile?
2-[(1S,4S,7R)-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]acetonitrile has a molecular weight of 177.25 g/mol, XLogP of 2.30, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,4S,7R)-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]acetonitrile is sourced from PubChem (CID 6993220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).