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

C8H9N — CID 11862172

IUPAC(1S,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonitrile
SMILESN#C[C@@H]1C[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C8H9N/c9-5-8-4-6-1-2-7(8)3-6/h1-2,6-8H,3-4H2/t6-,7+,8-/m0/s1
InChIKeyBMAXQTDMWYDIJX-RNJXMRFFSA-N
MW119.17 g/mol
LogP1.72
Rot. Bonds

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

(1S,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonitrile (PubChem CID 11862172) has the molecular formula C8H9N and a molecular weight of 119.17 g/mol. Its IUPAC name is (1S,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonitrile.

Molecular Properties

Compound Name(1S,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonitrile
PubChem CID11862172
Molecular FormulaC8H9N
Molecular Weight119.17 g/mol
Exact Mass119.07
IUPAC Name(1S,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonitrile
SMILESN#C[C@@H]1C[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C8H9N/c9-5-8-4-6-1-2-7(8)3-6/h1-2,6-8H,3-4H2/t6-,7+,8-/m0/s1
InChIKeyBMAXQTDMWYDIJX-RNJXMRFFSA-N
XLogP1.72
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500119.17
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonitrile?
The IUPAC name of (1S,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonitrile (CID 11862172) is (1S,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonitrile.
What is the SMILES notation for (1S,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonitrile?
The canonical SMILES for (1S,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonitrile is N#C[C@@H]1C[C@H]2C=C[C@@H]1C2.
What is the InChIKey of (1S,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonitrile?
The InChIKey is BMAXQTDMWYDIJX-RNJXMRFFSA-N. The full InChI is InChI=1S/C8H9N/c9-5-8-4-6-1-2-7(8)3-6/h1-2,6-8H,3-4H2/t6-,7+,8-/m0/s1.
What are the key properties of (1S,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonitrile?
(1S,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonitrile has a molecular weight of 119.17 g/mol, XLogP of 1.72, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonitrile is sourced from PubChem (CID 11862172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).