pentacyclo[5.1.0.02,4.03,5.06,8]octane-3,7-dicarbonitrile

C10H6N2 — CID 15048985

IUPACpentacyclo[5.1.0.02,4.03,5.06,8]octane-3,7-dicarbonitrile
SMILESN#CC12C3C1C1C4C(C32)C41C#N
InChIInChI=1S/C10H6N2/c11-1-9-3-5(9)7-4-8(6(3)9)10(4,7)2-12/h3-8H
InChIKeyPUUDWFRQFXNPJS-UHFFFAOYSA-N
MW154.17 g/mol
LogP0.77
Rot. Bonds

About pentacyclo[5.1.0.02,4.03,5.06,8]octane-3,7-dicarbonitrile

pentacyclo[5.1.0.02,4.03,5.06,8]octane-3,7-dicarbonitrile (PubChem CID 15048985) has the molecular formula C10H6N2 and a molecular weight of 154.17 g/mol. Its IUPAC name is pentacyclo[5.1.0.02,4.03,5.06,8]octane-3,7-dicarbonitrile.

Molecular Properties

Compound Namepentacyclo[5.1.0.02,4.03,5.06,8]octane-3,7-dicarbonitrile
PubChem CID15048985
Molecular FormulaC10H6N2
Molecular Weight154.17 g/mol
Exact Mass154.05
IUPAC Namepentacyclo[5.1.0.02,4.03,5.06,8]octane-3,7-dicarbonitrile
SMILESN#CC12C3C1C1C4C(C32)C41C#N
InChIInChI=1S/C10H6N2/c11-1-9-3-5(9)7-4-8(6(3)9)10(4,7)2-12/h3-8H
InChIKeyPUUDWFRQFXNPJS-UHFFFAOYSA-N
XLogP0.77
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.17
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

pentacyclo[5.1.0.02,4.03,5.06,8]octane-3-carbonitrile
CID 14087127
4-aminocubane-1-carbonitrile;hydrochloride
CID 146154690
(3R,4S,5S,7S,8R,9R,10S,12S,13R,14R,18S,19S)-undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane-1-carbonitrile
CID 125035566
(1R,2R,3R,4R,5R,6S,7S)-6-hydroxy-8-oxatetracyclo[5.1.0.02,4.03,5]octane-3-carbonitrile
CID 129322377
2,2,3,3-tetrachlorocyclopropane-1-carbonitrile
CID 68540020
4-cyano-N-[2-[methyl-(2-methylcyclopentene-1-carbonyl)amino]ethyl]cubane-1-carboxamide
CID 167942080
(1S,7R)-tetracyclo[4.3.0.02,4.03,7]nonane-8,8,9,9-tetracarbonitrile
CID 134979367
tricyclo[3.3.0.03,7]octane-1,5-dicarbonitrile
CID 820054
1-amino-3-methoxycyclobutane-1-carbonitrile
CID 106822374
cis-(1S,2S)-1-amino-2-ethylcyclopropane-1-carbonitrile
CID 11768533
(2S,4R,6S,8R)-3,7-ditert-butyl-9,10-diazatetracyclo[3.3.2.02,4.06,8]dec-9-ene-1,5-dicarbonitrile
CID 11055562
cis-(1R,2S)-1-amino-2-ethenylcyclopropane-1-carbonitrile
CID 97000127

Frequently Asked Questions

What is the IUPAC name of pentacyclo[5.1.0.02,4.03,5.06,8]octane-3,7-dicarbonitrile?
The IUPAC name of pentacyclo[5.1.0.02,4.03,5.06,8]octane-3,7-dicarbonitrile (CID 15048985) is pentacyclo[5.1.0.02,4.03,5.06,8]octane-3,7-dicarbonitrile.
What is the SMILES notation for pentacyclo[5.1.0.02,4.03,5.06,8]octane-3,7-dicarbonitrile?
The canonical SMILES for pentacyclo[5.1.0.02,4.03,5.06,8]octane-3,7-dicarbonitrile is N#CC12C3C1C1C4C(C32)C41C#N.
What is the InChIKey of pentacyclo[5.1.0.02,4.03,5.06,8]octane-3,7-dicarbonitrile?
The InChIKey is PUUDWFRQFXNPJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6N2/c11-1-9-3-5(9)7-4-8(6(3)9)10(4,7)2-12/h3-8H.
What are the key properties of pentacyclo[5.1.0.02,4.03,5.06,8]octane-3,7-dicarbonitrile?
pentacyclo[5.1.0.02,4.03,5.06,8]octane-3,7-dicarbonitrile has a molecular weight of 154.17 g/mol, XLogP of 0.77, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pentacyclo[5.1.0.02,4.03,5.06,8]octane-3,7-dicarbonitrile is sourced from PubChem (CID 15048985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).