(1R,2R,3S,6R,7S,8S)-tetracyclo[6.2.2.13,6.02,7]tridec-9-ene-9,10-dicarbonitrile

C15H16N2 — CID 10013876

IUPAC(1R,2R,3S,6R,7S,8S)-tetracyclo[6.2.2.13,6.02,7]tridec-9-ene-9,10-dicarbonitrile
SMILESN#CC1=C(C#N)[C@@H]2CC[C@H]1[C@H]1[C@@H]3CC[C@@H](C3)[C@H]12
InChIInChI=1S/C15H16N2/c16-6-12-10-3-4-11(13(12)7-17)15-9-2-1-8(5-9)14(10)15/h8-11,14-15H,1-5H2/t8-,9+,10-,11+,14-,15+
InChIKeySRAQXGWIAVONGV-QBXIEPPVSA-N
MW224.31 g/mol
LogP3.03
Rot. Bonds

About (1R,2R,3S,6R,7S,8S)-tetracyclo[6.2.2.13,6.02,7]tridec-9-ene-9,10-dicarbonitrile

(1R,2R,3S,6R,7S,8S)-tetracyclo[6.2.2.13,6.02,7]tridec-9-ene-9,10-dicarbonitrile (PubChem CID 10013876) has the molecular formula C15H16N2 and a molecular weight of 224.31 g/mol. Its IUPAC name is (1R,2R,3S,6R,7S,8S)-tetracyclo[6.2.2.13,6.02,7]tridec-9-ene-9,10-dicarbonitrile.

Molecular Properties

Compound Name(1R,2R,3S,6R,7S,8S)-tetracyclo[6.2.2.13,6.02,7]tridec-9-ene-9,10-dicarbonitrile
PubChem CID10013876
Molecular FormulaC15H16N2
Molecular Weight224.31 g/mol
Exact Mass224.13
IUPAC Name(1R,2R,3S,6R,7S,8S)-tetracyclo[6.2.2.13,6.02,7]tridec-9-ene-9,10-dicarbonitrile
SMILESN#CC1=C(C#N)[C@@H]2CC[C@H]1[C@H]1[C@@H]3CC[C@@H](C3)[C@H]12
InChIInChI=1S/C15H16N2/c16-6-12-10-3-4-11(13(12)7-17)15-9-2-1-8(5-9)14(10)15/h8-11,14-15H,1-5H2/t8-,9+,10-,11+,14-,15+
InChIKeySRAQXGWIAVONGV-QBXIEPPVSA-N
XLogP3.03
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.31
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,6R,7S,8S)-tetracyclo[6.2.2.13,6.02,7]tridec-9-ene-9,10-dicarbonitrile?
The IUPAC name of (1R,2R,3S,6R,7S,8S)-tetracyclo[6.2.2.13,6.02,7]tridec-9-ene-9,10-dicarbonitrile (CID 10013876) is (1R,2R,3S,6R,7S,8S)-tetracyclo[6.2.2.13,6.02,7]tridec-9-ene-9,10-dicarbonitrile.
What is the SMILES notation for (1R,2R,3S,6R,7S,8S)-tetracyclo[6.2.2.13,6.02,7]tridec-9-ene-9,10-dicarbonitrile?
The canonical SMILES for (1R,2R,3S,6R,7S,8S)-tetracyclo[6.2.2.13,6.02,7]tridec-9-ene-9,10-dicarbonitrile is N#CC1=C(C#N)[C@@H]2CC[C@H]1[C@H]1[C@@H]3CC[C@@H](C3)[C@H]12.
What is the InChIKey of (1R,2R,3S,6R,7S,8S)-tetracyclo[6.2.2.13,6.02,7]tridec-9-ene-9,10-dicarbonitrile?
The InChIKey is SRAQXGWIAVONGV-QBXIEPPVSA-N. The full InChI is InChI=1S/C15H16N2/c16-6-12-10-3-4-11(13(12)7-17)15-9-2-1-8(5-9)14(10)15/h8-11,14-15H,1-5H2/t8-,9+,10-,11+,14-,15+.
What are the key properties of (1R,2R,3S,6R,7S,8S)-tetracyclo[6.2.2.13,6.02,7]tridec-9-ene-9,10-dicarbonitrile?
(1R,2R,3S,6R,7S,8S)-tetracyclo[6.2.2.13,6.02,7]tridec-9-ene-9,10-dicarbonitrile has a molecular weight of 224.31 g/mol, XLogP of 3.03, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,6R,7S,8S)-tetracyclo[6.2.2.13,6.02,7]tridec-9-ene-9,10-dicarbonitrile is sourced from PubChem (CID 10013876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).