2-cyanobicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C9H9NO2 — CID 12873865

IUPAC2-cyanobicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESN#CC1(C(=O)O)CC2C=CC1C2
InChIInChI=1S/C9H9NO2/c10-5-9(8(11)12)4-6-1-2-7(9)3-6/h1-2,6-7H,3-4H2,(H,11,12)
InChIKeyKLMMYNMIJLTRCX-UHFFFAOYSA-N
MW163.18 g/mol
LogP1.18
Rot. Bonds1

About 2-cyanobicyclo[2.2.1]hept-5-ene-2-carboxylic acid

2-cyanobicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 12873865) has the molecular formula C9H9NO2 and a molecular weight of 163.18 g/mol. Its IUPAC name is 2-cyanobicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name2-cyanobicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID12873865
Molecular FormulaC9H9NO2
Molecular Weight163.18 g/mol
Exact Mass163.06
IUPAC Name2-cyanobicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESN#CC1(C(=O)O)CC2C=CC1C2
InChIInChI=1S/C9H9NO2/c10-5-9(8(11)12)4-6-1-2-7(9)3-6/h1-2,6-7H,3-4H2,(H,11,12)
InChIKeyKLMMYNMIJLTRCX-UHFFFAOYSA-N
XLogP1.18
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.18
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2-cyanobicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 2-cyanobicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 12873865) is 2-cyanobicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 2-cyanobicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 2-cyanobicyclo[2.2.1]hept-5-ene-2-carboxylic acid is N#CC1(C(=O)O)CC2C=CC1C2.
What is the InChIKey of 2-cyanobicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is KLMMYNMIJLTRCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO2/c10-5-9(8(11)12)4-6-1-2-7(9)3-6/h1-2,6-7H,3-4H2,(H,11,12).
What are the key properties of 2-cyanobicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
2-cyanobicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 163.18 g/mol, XLogP of 1.18, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanobicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 12873865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).