2-[(2R,3R,4R,6S,7R,9S,10R,11S,14S,16R)-9-(cyanomethyl)-4-hexacyclo[8.5.1.02,6.03,14.07,16.011,15]hexadec-12-enyl]acetonitrile

C20H22N2 — CID 98557470

IUPAC2-[(2R,3R,4R,6S,7R,9S,10R,11S,14S,16R)-9-(cyanomethyl)-4-hexacyclo[8.5.1.02,6.03,14.07,16.011,15]hexadec-12-enyl]acetonitrile
SMILESN#CC[C@@H]1C[C@@H]2[C@@H]3C[C@H](CC#N)[C@H]4[C@@H]3C3C5[C@@H](C=C[C@H]54)[C@@H]1[C@H]32
InChIInChI=1S/C20H22N2/c21-5-3-9-7-13-14-8-10(4-6-22)16-12-2-1-11-15(9)18(13)20(17(11)12)19(14)16/h1-2,9-20H,3-4,7-8H2/t9-,10+,11-,12-,13-,14+,15+,16+,17?,18+,19+,20?/m0/s1
InChIKeyOGHCMZRVEOKIBU-UTLHISLISA-N
MW290.41 g/mol
LogP3.63
Rot. Bonds2

About 2-[(2R,3R,4R,6S,7R,9S,10R,11S,14S,16R)-9-(cyanomethyl)-4-hexacyclo[8.5.1.02,6.03,14.07,16.011,15]hexadec-12-enyl]acetonitrile

2-[(2R,3R,4R,6S,7R,9S,10R,11S,14S,16R)-9-(cyanomethyl)-4-hexacyclo[8.5.1.02,6.03,14.07,16.011,15]hexadec-12-enyl]acetonitrile (PubChem CID 98557470) has the molecular formula C20H22N2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 2-[(2R,3R,4R,6S,7R,9S,10R,11S,14S,16R)-9-(cyanomethyl)-4-hexacyclo[8.5.1.02,6.03,14.07,16.011,15]hexadec-12-enyl]acetonitrile.

Molecular Properties

Compound Name2-[(2R,3R,4R,6S,7R,9S,10R,11S,14S,16R)-9-(cyanomethyl)-4-hexacyclo[8.5.1.02,6.03,14.07,16.011,15]hexadec-12-enyl]acetonitrile
PubChem CID98557470
Molecular FormulaC20H22N2
Molecular Weight290.41 g/mol
Exact Mass290.18
IUPAC Name2-[(2R,3R,4R,6S,7R,9S,10R,11S,14S,16R)-9-(cyanomethyl)-4-hexacyclo[8.5.1.02,6.03,14.07,16.011,15]hexadec-12-enyl]acetonitrile
SMILESN#CC[C@@H]1C[C@@H]2[C@@H]3C[C@H](CC#N)[C@H]4[C@@H]3C3C5[C@@H](C=C[C@H]54)[C@@H]1[C@H]32
InChIInChI=1S/C20H22N2/c21-5-3-9-7-13-14-8-10(4-6-22)16-12-2-1-11-15(9)18(13)20(17(11)12)19(14)16/h1-2,9-20H,3-4,7-8H2/t9-,10+,11-,12-,13-,14+,15+,16+,17?,18+,19+,20?/m0/s1
InChIKeyOGHCMZRVEOKIBU-UTLHISLISA-N
XLogP3.63
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[(2R,3R,4R,6S,7R,9S,10R,11S,14S,16R)-9-(cyanomethyl)-4-hexacyclo[8.5.1.02,6.03,14.07,16.011,15]hexadec-12-enyl]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R,4R,6S,7R,9S,10R,11S,14S,16R)-9-(cyanomethyl)-4-hexacyclo[8.5.1.02,6.03,14.07,16.011,15]hexadec-12-enyl]acetonitrile?
The IUPAC name of 2-[(2R,3R,4R,6S,7R,9S,10R,11S,14S,16R)-9-(cyanomethyl)-4-hexacyclo[8.5.1.02,6.03,14.07,16.011,15]hexadec-12-enyl]acetonitrile (CID 98557470) is 2-[(2R,3R,4R,6S,7R,9S,10R,11S,14S,16R)-9-(cyanomethyl)-4-hexacyclo[8.5.1.02,6.03,14.07,16.011,15]hexadec-12-enyl]acetonitrile.
What is the SMILES notation for 2-[(2R,3R,4R,6S,7R,9S,10R,11S,14S,16R)-9-(cyanomethyl)-4-hexacyclo[8.5.1.02,6.03,14.07,16.011,15]hexadec-12-enyl]acetonitrile?
The canonical SMILES for 2-[(2R,3R,4R,6S,7R,9S,10R,11S,14S,16R)-9-(cyanomethyl)-4-hexacyclo[8.5.1.02,6.03,14.07,16.011,15]hexadec-12-enyl]acetonitrile is N#CC[C@@H]1C[C@@H]2[C@@H]3C[C@H](CC#N)[C@H]4[C@@H]3C3C5[C@@H](C=C[C@H]54)[C@@H]1[C@H]32.
What is the InChIKey of 2-[(2R,3R,4R,6S,7R,9S,10R,11S,14S,16R)-9-(cyanomethyl)-4-hexacyclo[8.5.1.02,6.03,14.07,16.011,15]hexadec-12-enyl]acetonitrile?
The InChIKey is OGHCMZRVEOKIBU-UTLHISLISA-N. The full InChI is InChI=1S/C20H22N2/c21-5-3-9-7-13-14-8-10(4-6-22)16-12-2-1-11-15(9)18(13)20(17(11)12)19(14)16/h1-2,9-20H,3-4,7-8H2/t9-,10+,11-,12-,13-,14+,15+,16+,17?,18+,19+,20?/m0/s1.
What are the key properties of 2-[(2R,3R,4R,6S,7R,9S,10R,11S,14S,16R)-9-(cyanomethyl)-4-hexacyclo[8.5.1.02,6.03,14.07,16.011,15]hexadec-12-enyl]acetonitrile?
2-[(2R,3R,4R,6S,7R,9S,10R,11S,14S,16R)-9-(cyanomethyl)-4-hexacyclo[8.5.1.02,6.03,14.07,16.011,15]hexadec-12-enyl]acetonitrile has a molecular weight of 290.41 g/mol, XLogP of 3.63, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3R,4R,6S,7R,9S,10R,11S,14S,16R)-9-(cyanomethyl)-4-hexacyclo[8.5.1.02,6.03,14.07,16.011,15]hexadec-12-enyl]acetonitrile is sourced from PubChem (CID 98557470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).