pentacyclo[5.1.0.02,4.03,5.06,8]octane-3-carbonitrile

C9H7N — CID 14087127

IUPACpentacyclo[5.1.0.02,4.03,5.06,8]octane-3-carbonitrile
SMILESN#CC12C3C4C5C4C5C1C32
InChIInChI=1S/C9H7N/c10-1-9-6-4-2-3(4)5(2)7(9)8(6)9/h2-8H
InChIKeyGCKYWZWTENWVDW-UHFFFAOYSA-N
MW129.16 g/mol
LogP0.88
Rot. Bonds

About pentacyclo[5.1.0.02,4.03,5.06,8]octane-3-carbonitrile

pentacyclo[5.1.0.02,4.03,5.06,8]octane-3-carbonitrile (PubChem CID 14087127) has the molecular formula C9H7N and a molecular weight of 129.16 g/mol. Its IUPAC name is pentacyclo[5.1.0.02,4.03,5.06,8]octane-3-carbonitrile.

Molecular Properties

Compound Namepentacyclo[5.1.0.02,4.03,5.06,8]octane-3-carbonitrile
PubChem CID14087127
Molecular FormulaC9H7N
Molecular Weight129.16 g/mol
Exact Mass129.06
IUPAC Namepentacyclo[5.1.0.02,4.03,5.06,8]octane-3-carbonitrile
SMILESN#CC12C3C4C5C4C5C1C32
InChIInChI=1S/C9H7N/c10-1-9-6-4-2-3(4)5(2)7(9)8(6)9/h2-8H
InChIKeyGCKYWZWTENWVDW-UHFFFAOYSA-N
XLogP0.88
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.16
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of pentacyclo[5.1.0.02,4.03,5.06,8]octane-3-carbonitrile?
The IUPAC name of pentacyclo[5.1.0.02,4.03,5.06,8]octane-3-carbonitrile (CID 14087127) is pentacyclo[5.1.0.02,4.03,5.06,8]octane-3-carbonitrile.
What is the SMILES notation for pentacyclo[5.1.0.02,4.03,5.06,8]octane-3-carbonitrile?
The canonical SMILES for pentacyclo[5.1.0.02,4.03,5.06,8]octane-3-carbonitrile is N#CC12C3C4C5C4C5C1C32.
What is the InChIKey of pentacyclo[5.1.0.02,4.03,5.06,8]octane-3-carbonitrile?
The InChIKey is GCKYWZWTENWVDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N/c10-1-9-6-4-2-3(4)5(2)7(9)8(6)9/h2-8H.
What are the key properties of pentacyclo[5.1.0.02,4.03,5.06,8]octane-3-carbonitrile?
pentacyclo[5.1.0.02,4.03,5.06,8]octane-3-carbonitrile has a molecular weight of 129.16 g/mol, XLogP of 0.88, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for pentacyclo[5.1.0.02,4.03,5.06,8]octane-3-carbonitrile is sourced from PubChem (CID 14087127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).