2-(3-cyano-2-bicyclo[2.2.1]hept-5-enyl)acetic acid

C10H11NO2 — CID 21253589

IUPAC2-(3-cyano-2-bicyclo[2.2.1]hept-5-enyl)acetic acid
SMILESN#CC1C2C=CC(C2)C1CC(=O)O
InChIInChI=1S/C10H11NO2/c11-5-9-7-2-1-6(3-7)8(9)4-10(12)13/h1-2,6-9H,3-4H2,(H,12,13)
InChIKeyGZMMEGIIXYXLHG-UHFFFAOYSA-N
MW177.20 g/mol
LogP1.42
Rot. Bonds2

About 2-(3-cyano-2-bicyclo[2.2.1]hept-5-enyl)acetic acid

2-(3-cyano-2-bicyclo[2.2.1]hept-5-enyl)acetic acid (PubChem CID 21253589) has the molecular formula C10H11NO2 and a molecular weight of 177.20 g/mol. Its IUPAC name is 2-(3-cyano-2-bicyclo[2.2.1]hept-5-enyl)acetic acid.

Molecular Properties

Compound Name2-(3-cyano-2-bicyclo[2.2.1]hept-5-enyl)acetic acid
PubChem CID21253589
Molecular FormulaC10H11NO2
Molecular Weight177.20 g/mol
Exact Mass177.08
IUPAC Name2-(3-cyano-2-bicyclo[2.2.1]hept-5-enyl)acetic acid
SMILESN#CC1C2C=CC(C2)C1CC(=O)O
InChIInChI=1S/C10H11NO2/c11-5-9-7-2-1-6(3-7)8(9)4-10(12)13/h1-2,6-9H,3-4H2,(H,12,13)
InChIKeyGZMMEGIIXYXLHG-UHFFFAOYSA-N
XLogP1.42
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.20
LogP ≤ 51.42
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-(3-cyano-2-bicyclo[2.2.1]hept-5-enyl)acetic acid?
The IUPAC name of 2-(3-cyano-2-bicyclo[2.2.1]hept-5-enyl)acetic acid (CID 21253589) is 2-(3-cyano-2-bicyclo[2.2.1]hept-5-enyl)acetic acid.
What is the SMILES notation for 2-(3-cyano-2-bicyclo[2.2.1]hept-5-enyl)acetic acid?
The canonical SMILES for 2-(3-cyano-2-bicyclo[2.2.1]hept-5-enyl)acetic acid is N#CC1C2C=CC(C2)C1CC(=O)O.
What is the InChIKey of 2-(3-cyano-2-bicyclo[2.2.1]hept-5-enyl)acetic acid?
The InChIKey is GZMMEGIIXYXLHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO2/c11-5-9-7-2-1-6(3-7)8(9)4-10(12)13/h1-2,6-9H,3-4H2,(H,12,13).
What are the key properties of 2-(3-cyano-2-bicyclo[2.2.1]hept-5-enyl)acetic acid?
2-(3-cyano-2-bicyclo[2.2.1]hept-5-enyl)acetic acid has a molecular weight of 177.20 g/mol, XLogP of 1.42, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyano-2-bicyclo[2.2.1]hept-5-enyl)acetic acid is sourced from PubChem (CID 21253589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).