tetracyclo[6.4.0.02,4.03,7]dodeca-1(12),5,8,10-tetraene-2-carbonitrile

C13H9N — CID 15701219

IUPACtetracyclo[6.4.0.02,4.03,7]dodeca-1(12),5,8,10-tetraene-2-carbonitrile
SMILESN#CC12c3ccccc3C3C=CC1C32
InChIInChI=1S/C13H9N/c14-7-13-10-4-2-1-3-8(10)9-5-6-11(13)12(9)13/h1-6,9,11-12H
InChIKeyPGDKSHLERHQMBP-UHFFFAOYSA-N
MW179.22 g/mol
LogP2.36
Rot. Bonds

About tetracyclo[6.4.0.02,4.03,7]dodeca-1(12),5,8,10-tetraene-2-carbonitrile

tetracyclo[6.4.0.02,4.03,7]dodeca-1(12),5,8,10-tetraene-2-carbonitrile (PubChem CID 15701219) has the molecular formula C13H9N and a molecular weight of 179.22 g/mol. Its IUPAC name is tetracyclo[6.4.0.02,4.03,7]dodeca-1(12),5,8,10-tetraene-2-carbonitrile.

Molecular Properties

Compound Nametetracyclo[6.4.0.02,4.03,7]dodeca-1(12),5,8,10-tetraene-2-carbonitrile
PubChem CID15701219
Molecular FormulaC13H9N
Molecular Weight179.22 g/mol
Exact Mass179.07
IUPAC Nametetracyclo[6.4.0.02,4.03,7]dodeca-1(12),5,8,10-tetraene-2-carbonitrile
SMILESN#CC12c3ccccc3C3C=CC1C32
InChIInChI=1S/C13H9N/c14-7-13-10-4-2-1-3-8(10)9-5-6-11(13)12(9)13/h1-6,9,11-12H
InChIKeyPGDKSHLERHQMBP-UHFFFAOYSA-N
XLogP2.36
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-phenyltricyclo[3.2.2.02,4]non-8-ene-3,6,6,7,7-pentacarbonitrile
CID 606327
(1R,14S,15S,19S)-16-oxapentacyclo[12.5.0.02,7.08,13.015,19]nonadeca-2,4,6,8,10,12,17-heptaene-1-carbonitrile
CID 139197794
(1R,14R)-18,19-dihydroxypentacyclo[12.6.0.02,7.08,13.015,20]icosa-2,4,6,8,10,12,16-heptaene-1-carbonitrile
CID 10543356
(1S,8R,9S,12R)-12-(hydroxymethyl)-15-oxatetracyclo[6.4.2.19,12.02,7]pentadeca-2,4,6,10,13-pentaene-1-carbonitrile
CID 177444730
1-amino-3-methyl-2,3-dihydroindene-1-carbonitrile
CID 130570305
2-(2-aminophenyl)adamantane-2-carbonitrile
CID 4658712
11,11-dimethyl-4b,10a-dihydrobenzo[b]fluorene
CID 163424311
(1S)-pentacyclo[12.6.0.02,7.08,13.015,20]icosa-2,4,6,8,10,12,16-heptaene-1-carbonitrile
CID 101005942
hexacyclo[10.8.0.02,11.03,20.04,9.014,19]icosa-4,6,8,14,16,18-hexaene-3,13-dicarbonitrile
CID 102507155
(1R,8R,12R)-1-methoxytricyclo[6.3.1.02,7]dodeca-2,4,6,9-tetraene-12-carbonitrile
CID 101119282
6-phenyltricyclo[5.2.1.04,10]deca-5,8-diene-2,2,3,3-tetracarbonitrile
CID 90482330
(1S,4R,7S,10R)-6-phenyltricyclo[5.2.1.04,10]deca-5,8-diene-2,2,3,3-tetracarbonitrile
CID 94037159

Frequently Asked Questions

What is the IUPAC name of tetracyclo[6.4.0.02,4.03,7]dodeca-1(12),5,8,10-tetraene-2-carbonitrile?
The IUPAC name of tetracyclo[6.4.0.02,4.03,7]dodeca-1(12),5,8,10-tetraene-2-carbonitrile (CID 15701219) is tetracyclo[6.4.0.02,4.03,7]dodeca-1(12),5,8,10-tetraene-2-carbonitrile.
What is the SMILES notation for tetracyclo[6.4.0.02,4.03,7]dodeca-1(12),5,8,10-tetraene-2-carbonitrile?
The canonical SMILES for tetracyclo[6.4.0.02,4.03,7]dodeca-1(12),5,8,10-tetraene-2-carbonitrile is N#CC12c3ccccc3C3C=CC1C32.
What is the InChIKey of tetracyclo[6.4.0.02,4.03,7]dodeca-1(12),5,8,10-tetraene-2-carbonitrile?
The InChIKey is PGDKSHLERHQMBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N/c14-7-13-10-4-2-1-3-8(10)9-5-6-11(13)12(9)13/h1-6,9,11-12H.
What are the key properties of tetracyclo[6.4.0.02,4.03,7]dodeca-1(12),5,8,10-tetraene-2-carbonitrile?
tetracyclo[6.4.0.02,4.03,7]dodeca-1(12),5,8,10-tetraene-2-carbonitrile has a molecular weight of 179.22 g/mol, XLogP of 2.36, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for tetracyclo[6.4.0.02,4.03,7]dodeca-1(12),5,8,10-tetraene-2-carbonitrile is sourced from PubChem (CID 15701219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).