(1R,3R,7aS)-3-ethenyl-3-hydroxy-7a-methyl-2,5,6,7-tetrahydro-1H-indene-1-carbonitrile

C13H17NO — CID 51055187

IUPAC(1R,3R,7aS)-3-ethenyl-3-hydroxy-7a-methyl-2,5,6,7-tetrahydro-1H-indene-1-carbonitrile
SMILESC=C[C@]1(O)C[C@@H](C#N)[C@]2(C)CCCC=C12
InChIInChI=1S/C13H17NO/c1-3-13(15)8-10(9-14)12(2)7-5-4-6-11(12)13/h3,6,10,15H,1,4-5,7-8H2,2H3/t10-,12-,13-/m0/s1
InChIKeyORKPZPIUJSARBE-DRZSPHRISA-N
MW203.28 g/mol
LogP2.56
Rot. Bonds1

About (1R,3R,7aS)-3-ethenyl-3-hydroxy-7a-methyl-2,5,6,7-tetrahydro-1H-indene-1-carbonitrile

(1R,3R,7aS)-3-ethenyl-3-hydroxy-7a-methyl-2,5,6,7-tetrahydro-1H-indene-1-carbonitrile (PubChem CID 51055187) has the molecular formula C13H17NO and a molecular weight of 203.28 g/mol. Its IUPAC name is (1R,3R,7aS)-3-ethenyl-3-hydroxy-7a-methyl-2,5,6,7-tetrahydro-1H-indene-1-carbonitrile.

Molecular Properties

Compound Name(1R,3R,7aS)-3-ethenyl-3-hydroxy-7a-methyl-2,5,6,7-tetrahydro-1H-indene-1-carbonitrile
PubChem CID51055187
Molecular FormulaC13H17NO
Molecular Weight203.28 g/mol
Exact Mass203.13
IUPAC Name(1R,3R,7aS)-3-ethenyl-3-hydroxy-7a-methyl-2,5,6,7-tetrahydro-1H-indene-1-carbonitrile
SMILESC=C[C@]1(O)C[C@@H](C#N)[C@]2(C)CCCC=C12
InChIInChI=1S/C13H17NO/c1-3-13(15)8-10(9-14)12(2)7-5-4-6-11(12)13/h3,6,10,15H,1,4-5,7-8H2,2H3/t10-,12-,13-/m0/s1
InChIKeyORKPZPIUJSARBE-DRZSPHRISA-N
XLogP2.56
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.28
LogP ≤ 52.56
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,3R,7aS)-3-ethenyl-3-hydroxy-7a-methyl-2,5,6,7-tetrahydro-1H-indene-1-carbonitrile?
The IUPAC name of (1R,3R,7aS)-3-ethenyl-3-hydroxy-7a-methyl-2,5,6,7-tetrahydro-1H-indene-1-carbonitrile (CID 51055187) is (1R,3R,7aS)-3-ethenyl-3-hydroxy-7a-methyl-2,5,6,7-tetrahydro-1H-indene-1-carbonitrile.
What is the SMILES notation for (1R,3R,7aS)-3-ethenyl-3-hydroxy-7a-methyl-2,5,6,7-tetrahydro-1H-indene-1-carbonitrile?
The canonical SMILES for (1R,3R,7aS)-3-ethenyl-3-hydroxy-7a-methyl-2,5,6,7-tetrahydro-1H-indene-1-carbonitrile is C=C[C@]1(O)C[C@@H](C#N)[C@]2(C)CCCC=C12.
What is the InChIKey of (1R,3R,7aS)-3-ethenyl-3-hydroxy-7a-methyl-2,5,6,7-tetrahydro-1H-indene-1-carbonitrile?
The InChIKey is ORKPZPIUJSARBE-DRZSPHRISA-N. The full InChI is InChI=1S/C13H17NO/c1-3-13(15)8-10(9-14)12(2)7-5-4-6-11(12)13/h3,6,10,15H,1,4-5,7-8H2,2H3/t10-,12-,13-/m0/s1.
What are the key properties of (1R,3R,7aS)-3-ethenyl-3-hydroxy-7a-methyl-2,5,6,7-tetrahydro-1H-indene-1-carbonitrile?
(1R,3R,7aS)-3-ethenyl-3-hydroxy-7a-methyl-2,5,6,7-tetrahydro-1H-indene-1-carbonitrile has a molecular weight of 203.28 g/mol, XLogP of 2.56, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,7aS)-3-ethenyl-3-hydroxy-7a-methyl-2,5,6,7-tetrahydro-1H-indene-1-carbonitrile is sourced from PubChem (CID 51055187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).