(1R,2R,3aR,7aS)-7a-cyano-1-ethenyl-1,2,3,3a,4,5,6,7-octahydroindene-2-carboxylic acid

C13H17NO2 — CID 10798911

IUPAC(1R,2R,3aR,7aS)-7a-cyano-1-ethenyl-1,2,3,3a,4,5,6,7-octahydroindene-2-carboxylic acid
SMILESC=C[C@@H]1[C@H](C(=O)O)C[C@H]2CCCC[C@]21C#N
InChIInChI=1S/C13H17NO2/c1-2-11-10(12(15)16)7-9-5-3-4-6-13(9,11)8-14/h2,9-11H,1,3-7H2,(H,15,16)/t9-,10-,11-,13+/m1/s1
InChIKeyUMYKGGHQBNFFQG-UZWSLXQKSA-N
MW219.28 g/mol
LogP2.59
Rot. Bonds2

About (1R,2R,3aR,7aS)-7a-cyano-1-ethenyl-1,2,3,3a,4,5,6,7-octahydroindene-2-carboxylic acid

(1R,2R,3aR,7aS)-7a-cyano-1-ethenyl-1,2,3,3a,4,5,6,7-octahydroindene-2-carboxylic acid (PubChem CID 10798911) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is (1R,2R,3aR,7aS)-7a-cyano-1-ethenyl-1,2,3,3a,4,5,6,7-octahydroindene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,3aR,7aS)-7a-cyano-1-ethenyl-1,2,3,3a,4,5,6,7-octahydroindene-2-carboxylic acid
PubChem CID10798911
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name(1R,2R,3aR,7aS)-7a-cyano-1-ethenyl-1,2,3,3a,4,5,6,7-octahydroindene-2-carboxylic acid
SMILESC=C[C@@H]1[C@H](C(=O)O)C[C@H]2CCCC[C@]21C#N
InChIInChI=1S/C13H17NO2/c1-2-11-10(12(15)16)7-9-5-3-4-6-13(9,11)8-14/h2,9-11H,1,3-7H2,(H,15,16)/t9-,10-,11-,13+/m1/s1
InChIKeyUMYKGGHQBNFFQG-UZWSLXQKSA-N
XLogP2.59
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.59
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,3aR,7aS)-7a-cyano-1-ethenyl-1,2,3,3a,4,5,6,7-octahydroindene-2-carboxylic acid?
The IUPAC name of (1R,2R,3aR,7aS)-7a-cyano-1-ethenyl-1,2,3,3a,4,5,6,7-octahydroindene-2-carboxylic acid (CID 10798911) is (1R,2R,3aR,7aS)-7a-cyano-1-ethenyl-1,2,3,3a,4,5,6,7-octahydroindene-2-carboxylic acid.
What is the SMILES notation for (1R,2R,3aR,7aS)-7a-cyano-1-ethenyl-1,2,3,3a,4,5,6,7-octahydroindene-2-carboxylic acid?
The canonical SMILES for (1R,2R,3aR,7aS)-7a-cyano-1-ethenyl-1,2,3,3a,4,5,6,7-octahydroindene-2-carboxylic acid is C=C[C@@H]1[C@H](C(=O)O)C[C@H]2CCCC[C@]21C#N.
What is the InChIKey of (1R,2R,3aR,7aS)-7a-cyano-1-ethenyl-1,2,3,3a,4,5,6,7-octahydroindene-2-carboxylic acid?
The InChIKey is UMYKGGHQBNFFQG-UZWSLXQKSA-N. The full InChI is InChI=1S/C13H17NO2/c1-2-11-10(12(15)16)7-9-5-3-4-6-13(9,11)8-14/h2,9-11H,1,3-7H2,(H,15,16)/t9-,10-,11-,13+/m1/s1.
What are the key properties of (1R,2R,3aR,7aS)-7a-cyano-1-ethenyl-1,2,3,3a,4,5,6,7-octahydroindene-2-carboxylic acid?
(1R,2R,3aR,7aS)-7a-cyano-1-ethenyl-1,2,3,3a,4,5,6,7-octahydroindene-2-carboxylic acid has a molecular weight of 219.28 g/mol, XLogP of 2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3aR,7aS)-7a-cyano-1-ethenyl-1,2,3,3a,4,5,6,7-octahydroindene-2-carboxylic acid is sourced from PubChem (CID 10798911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).