(1S,2R,3S,4R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarbonitrile

C9H8N2 — CID 12743950

IUPAC(1S,2R,3S,4R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarbonitrile
SMILESN#C[C@@H]1[C@H](C#N)[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C9H8N2/c10-4-8-6-1-2-7(3-6)9(8)5-11/h1-2,6-9H,3H2/t6-,7+,8-,9+
InChIKeyDJNPQHBMESQZIP-SPJNRGJMSA-N
MW144.18 g/mol
LogP1.47
Rot. Bonds

About (1S,2R,3S,4R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarbonitrile

(1S,2R,3S,4R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarbonitrile (PubChem CID 12743950) has the molecular formula C9H8N2 and a molecular weight of 144.18 g/mol. Its IUPAC name is (1S,2R,3S,4R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarbonitrile.

Molecular Properties

Compound Name(1S,2R,3S,4R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarbonitrile
PubChem CID12743950
Molecular FormulaC9H8N2
Molecular Weight144.18 g/mol
Exact Mass144.07
IUPAC Name(1S,2R,3S,4R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarbonitrile
SMILESN#C[C@@H]1[C@H](C#N)[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C9H8N2/c10-4-8-6-1-2-7(3-6)9(8)5-11/h1-2,6-9H,3H2/t6-,7+,8-,9+
InChIKeyDJNPQHBMESQZIP-SPJNRGJMSA-N
XLogP1.47
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.18
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,2R,3S,4R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarbonitrile?
The IUPAC name of (1S,2R,3S,4R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarbonitrile (CID 12743950) is (1S,2R,3S,4R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarbonitrile.
What is the SMILES notation for (1S,2R,3S,4R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarbonitrile?
The canonical SMILES for (1S,2R,3S,4R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarbonitrile is N#C[C@@H]1[C@H](C#N)[C@@H]2C=C[C@H]1C2.
What is the InChIKey of (1S,2R,3S,4R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarbonitrile?
The InChIKey is DJNPQHBMESQZIP-SPJNRGJMSA-N. The full InChI is InChI=1S/C9H8N2/c10-4-8-6-1-2-7(3-6)9(8)5-11/h1-2,6-9H,3H2/t6-,7+,8-,9+.
What are the key properties of (1S,2R,3S,4R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarbonitrile?
(1S,2R,3S,4R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarbonitrile has a molecular weight of 144.18 g/mol, XLogP of 1.47, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,4R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarbonitrile is sourced from PubChem (CID 12743950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).