(1R,2R,3aS,6aR)-6a-cyano-1-ethenyl-2,3,3a,4,5,6-hexahydro-1H-pentalene-2-carboxylic acid

C12H15NO2 — CID 10560167

IUPAC(1R,2R,3aS,6aR)-6a-cyano-1-ethenyl-2,3,3a,4,5,6-hexahydro-1H-pentalene-2-carboxylic acid
SMILESC=C[C@@H]1[C@H](C(=O)O)C[C@@H]2CCC[C@@]21C#N
InChIInChI=1S/C12H15NO2/c1-2-10-9(11(14)15)6-8-4-3-5-12(8,10)7-13/h2,8-10H,1,3-6H2,(H,14,15)/t8-,9+,10+,12+/m0/s1
InChIKeyCAJROJNRLOJGOP-BTQIBKBOSA-N
MW205.26 g/mol
LogP2.20
Rot. Bonds2

About (1R,2R,3aS,6aR)-6a-cyano-1-ethenyl-2,3,3a,4,5,6-hexahydro-1H-pentalene-2-carboxylic acid

(1R,2R,3aS,6aR)-6a-cyano-1-ethenyl-2,3,3a,4,5,6-hexahydro-1H-pentalene-2-carboxylic acid (PubChem CID 10560167) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is (1R,2R,3aS,6aR)-6a-cyano-1-ethenyl-2,3,3a,4,5,6-hexahydro-1H-pentalene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,3aS,6aR)-6a-cyano-1-ethenyl-2,3,3a,4,5,6-hexahydro-1H-pentalene-2-carboxylic acid
PubChem CID10560167
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Name(1R,2R,3aS,6aR)-6a-cyano-1-ethenyl-2,3,3a,4,5,6-hexahydro-1H-pentalene-2-carboxylic acid
SMILESC=C[C@@H]1[C@H](C(=O)O)C[C@@H]2CCC[C@@]21C#N
InChIInChI=1S/C12H15NO2/c1-2-10-9(11(14)15)6-8-4-3-5-12(8,10)7-13/h2,8-10H,1,3-6H2,(H,14,15)/t8-,9+,10+,12+/m0/s1
InChIKeyCAJROJNRLOJGOP-BTQIBKBOSA-N
XLogP2.20
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 52.20
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 (1R,2R,3aS,6aR)-6a-cyano-1-ethenyl-2,3,3a,4,5,6-hexahydro-1H-pentalene-2-carboxylic acid?
The IUPAC name of (1R,2R,3aS,6aR)-6a-cyano-1-ethenyl-2,3,3a,4,5,6-hexahydro-1H-pentalene-2-carboxylic acid (CID 10560167) is (1R,2R,3aS,6aR)-6a-cyano-1-ethenyl-2,3,3a,4,5,6-hexahydro-1H-pentalene-2-carboxylic acid.
What is the SMILES notation for (1R,2R,3aS,6aR)-6a-cyano-1-ethenyl-2,3,3a,4,5,6-hexahydro-1H-pentalene-2-carboxylic acid?
The canonical SMILES for (1R,2R,3aS,6aR)-6a-cyano-1-ethenyl-2,3,3a,4,5,6-hexahydro-1H-pentalene-2-carboxylic acid is C=C[C@@H]1[C@H](C(=O)O)C[C@@H]2CCC[C@@]21C#N.
What is the InChIKey of (1R,2R,3aS,6aR)-6a-cyano-1-ethenyl-2,3,3a,4,5,6-hexahydro-1H-pentalene-2-carboxylic acid?
The InChIKey is CAJROJNRLOJGOP-BTQIBKBOSA-N. The full InChI is InChI=1S/C12H15NO2/c1-2-10-9(11(14)15)6-8-4-3-5-12(8,10)7-13/h2,8-10H,1,3-6H2,(H,14,15)/t8-,9+,10+,12+/m0/s1.
What are the key properties of (1R,2R,3aS,6aR)-6a-cyano-1-ethenyl-2,3,3a,4,5,6-hexahydro-1H-pentalene-2-carboxylic acid?
(1R,2R,3aS,6aR)-6a-cyano-1-ethenyl-2,3,3a,4,5,6-hexahydro-1H-pentalene-2-carboxylic acid has a molecular weight of 205.26 g/mol, XLogP of 2.20, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3aS,6aR)-6a-cyano-1-ethenyl-2,3,3a,4,5,6-hexahydro-1H-pentalene-2-carboxylic acid is sourced from PubChem (CID 10560167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).