(15S,16S)-15-chlorotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,16-dicarbonitrile

C18H11ClN2 — CID 124925583

IUPAC(15S,16S)-15-chlorotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,16-dicarbonitrile
SMILESN#C[C@@H]1C2c3ccccc3C(c3ccccc32)[C@@]1(Cl)C#N
InChIInChI=1S/C18H11ClN2/c19-18(10-21)15(9-20)16-11-5-1-3-7-13(11)17(18)14-8-4-2-6-12(14)16/h1-8,15-17H/t15-,16?,17?,18-/m1/s1
InChIKeyBKDGOMXFZDSBJP-AQEOSJORSA-N
MW290.75 g/mol
LogP3.92
Rot. Bonds

About (15S,16S)-15-chlorotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,16-dicarbonitrile

(15S,16S)-15-chlorotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,16-dicarbonitrile (PubChem CID 124925583) has the molecular formula C18H11ClN2 and a molecular weight of 290.75 g/mol. Its IUPAC name is (15S,16S)-15-chlorotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,16-dicarbonitrile.

Molecular Properties

Compound Name(15S,16S)-15-chlorotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,16-dicarbonitrile
PubChem CID124925583
Molecular FormulaC18H11ClN2
Molecular Weight290.75 g/mol
Exact Mass290.06
IUPAC Name(15S,16S)-15-chlorotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,16-dicarbonitrile
SMILESN#C[C@@H]1C2c3ccccc3C(c3ccccc32)[C@@]1(Cl)C#N
InChIInChI=1S/C18H11ClN2/c19-18(10-21)15(9-20)16-11-5-1-3-7-13(11)17(18)14-8-4-2-6-12(14)16/h1-8,15-17H/t15-,16?,17?,18-/m1/s1
InChIKeyBKDGOMXFZDSBJP-AQEOSJORSA-N
XLogP3.92
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.75
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (15S,16S)-15-chlorotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,16-dicarbonitrile?
The IUPAC name of (15S,16S)-15-chlorotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,16-dicarbonitrile (CID 124925583) is (15S,16S)-15-chlorotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,16-dicarbonitrile.
What is the SMILES notation for (15S,16S)-15-chlorotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,16-dicarbonitrile?
The canonical SMILES for (15S,16S)-15-chlorotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,16-dicarbonitrile is N#C[C@@H]1C2c3ccccc3C(c3ccccc32)[C@@]1(Cl)C#N.
What is the InChIKey of (15S,16S)-15-chlorotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,16-dicarbonitrile?
The InChIKey is BKDGOMXFZDSBJP-AQEOSJORSA-N. The full InChI is InChI=1S/C18H11ClN2/c19-18(10-21)15(9-20)16-11-5-1-3-7-13(11)17(18)14-8-4-2-6-12(14)16/h1-8,15-17H/t15-,16?,17?,18-/m1/s1.
What are the key properties of (15S,16S)-15-chlorotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,16-dicarbonitrile?
(15S,16S)-15-chlorotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,16-dicarbonitrile has a molecular weight of 290.75 g/mol, XLogP of 3.92, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (15S,16S)-15-chlorotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,16-dicarbonitrile is sourced from PubChem (CID 124925583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).