(1S,8S)-tricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene-4-carbonitrile

C12H9N — CID 98153800

IUPAC(1S,8S)-tricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene-4-carbonitrile
SMILESN#Cc1ccc2c(c1)[C@@H]1C=C[C@@H]2C1
InChIInChI=1S/C12H9N/c13-7-8-1-4-11-9-2-3-10(6-9)12(11)5-8/h1-5,9-10H,6H2/t9-,10-/m1/s1
InChIKeyJYHOGTDMPYFPGQ-NXEZZACHSA-N
MW167.21 g/mol
LogP2.70
Rot. Bonds

About (1S,8S)-tricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene-4-carbonitrile

(1S,8S)-tricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene-4-carbonitrile (PubChem CID 98153800) has the molecular formula C12H9N and a molecular weight of 167.21 g/mol. Its IUPAC name is (1S,8S)-tricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene-4-carbonitrile.

Molecular Properties

Compound Name(1S,8S)-tricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene-4-carbonitrile
PubChem CID98153800
Molecular FormulaC12H9N
Molecular Weight167.21 g/mol
Exact Mass167.07
IUPAC Name(1S,8S)-tricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene-4-carbonitrile
SMILESN#Cc1ccc2c(c1)[C@@H]1C=C[C@@H]2C1
InChIInChI=1S/C12H9N/c13-7-8-1-4-11-9-2-3-10(6-9)12(11)5-8/h1-5,9-10H,6H2/t9-,10-/m1/s1
InChIKeyJYHOGTDMPYFPGQ-NXEZZACHSA-N
XLogP2.70
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 52.70
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

(1S,2R,9R,10R,13S,14S)-pentacyclo[7.5.0.02,14.03,8.010,13]tetradeca-3(8),4,6-triene-6-carbonitrile
CID 98163757
1-hydroxy-1,3-dihydro-2-benzofuran-5-carbonitrile
CID 154531997
(3R)-3-hydroxy-2,3-dihydro-1H-indene-5-carbonitrile
CID 131140735
azane;benzene-1,4-dicarbonitrile
CID 174336566
3-methyl-2,3-dihydro-1H-isoindole-5-carbonitrile
CID 83980258
3-amino-2,3-dihydro-1H-indole-6-carbonitrile
CID 143272834
3-bromo-4-(oxetan-3-yl)benzonitrile
CID 130720957
3-methyl-2,3-dihydro-1-benzofuran-6-carbonitrile
CID 102491716
(2R,4R)-4-hydroxy-2-methyl-3,4-dihydro-2H-chromene-6-carbonitrile
CID 131085984
8-hydroxy-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 57278272
4-methyl-3-piperidin-4-ylbenzonitrile
CID 83392495
5,6-dimethyl-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 118900077

Frequently Asked Questions

What is the IUPAC name of (1S,8S)-tricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene-4-carbonitrile?
The IUPAC name of (1S,8S)-tricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene-4-carbonitrile (CID 98153800) is (1S,8S)-tricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene-4-carbonitrile.
What is the SMILES notation for (1S,8S)-tricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene-4-carbonitrile?
The canonical SMILES for (1S,8S)-tricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene-4-carbonitrile is N#Cc1ccc2c(c1)[C@@H]1C=C[C@@H]2C1.
What is the InChIKey of (1S,8S)-tricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene-4-carbonitrile?
The InChIKey is JYHOGTDMPYFPGQ-NXEZZACHSA-N. The full InChI is InChI=1S/C12H9N/c13-7-8-1-4-11-9-2-3-10(6-9)12(11)5-8/h1-5,9-10H,6H2/t9-,10-/m1/s1.
What are the key properties of (1S,8S)-tricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene-4-carbonitrile?
(1S,8S)-tricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene-4-carbonitrile has a molecular weight of 167.21 g/mol, XLogP of 2.70, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8S)-tricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene-4-carbonitrile is sourced from PubChem (CID 98153800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).