(3Z,6E)-bicyclo[6.2.0]deca-1,3,6-triene-9,9,10,10-tetracarbonitrile

C14H8N4 — CID 54604364

IUPAC(3Z,6E)-bicyclo[6.2.0]deca-1,3,6-triene-9,9,10,10-tetracarbonitrile
SMILESN#CC1(C#N)C2=C/C=C\C/C=C\C2C1(C#N)C#N
InChIInChI=1S/C14H8N4/c15-7-13(8-16)11-5-3-1-2-4-6-12(11)14(13,9-17)10-18/h1,3-6,12H,2H2/b3-1-,6-4-,11-5?
InChIKeyOQDFZUDCBXTGOH-WVIAKMQOSA-N
MW232.25 g/mol
LogP2.13
Rot. Bonds

About (3Z,6E)-bicyclo[6.2.0]deca-1,3,6-triene-9,9,10,10-tetracarbonitrile

(3Z,6E)-bicyclo[6.2.0]deca-1,3,6-triene-9,9,10,10-tetracarbonitrile (PubChem CID 54604364) has the molecular formula C14H8N4 and a molecular weight of 232.25 g/mol. Its IUPAC name is (3Z,6E)-bicyclo[6.2.0]deca-1,3,6-triene-9,9,10,10-tetracarbonitrile.

Molecular Properties

Compound Name(3Z,6E)-bicyclo[6.2.0]deca-1,3,6-triene-9,9,10,10-tetracarbonitrile
PubChem CID54604364
Molecular FormulaC14H8N4
Molecular Weight232.25 g/mol
Exact Mass232.07
IUPAC Name(3Z,6E)-bicyclo[6.2.0]deca-1,3,6-triene-9,9,10,10-tetracarbonitrile
SMILESN#CC1(C#N)C2=C/C=C\C/C=C\C2C1(C#N)C#N
InChIInChI=1S/C14H8N4/c15-7-13(8-16)11-5-3-1-2-4-6-12(11)14(13,9-17)10-18/h1,3-6,12H,2H2/b3-1-,6-4-,11-5?
InChIKeyOQDFZUDCBXTGOH-WVIAKMQOSA-N
XLogP2.13
TPSA95.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.25
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_cyano_A(23)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z,6E)-bicyclo[6.2.0]deca-1,3,6-triene-9,9,10,10-tetracarbonitrile?
The IUPAC name of (3Z,6E)-bicyclo[6.2.0]deca-1,3,6-triene-9,9,10,10-tetracarbonitrile (CID 54604364) is (3Z,6E)-bicyclo[6.2.0]deca-1,3,6-triene-9,9,10,10-tetracarbonitrile.
What is the SMILES notation for (3Z,6E)-bicyclo[6.2.0]deca-1,3,6-triene-9,9,10,10-tetracarbonitrile?
The canonical SMILES for (3Z,6E)-bicyclo[6.2.0]deca-1,3,6-triene-9,9,10,10-tetracarbonitrile is N#CC1(C#N)C2=C/C=C\C/C=C\C2C1(C#N)C#N.
What is the InChIKey of (3Z,6E)-bicyclo[6.2.0]deca-1,3,6-triene-9,9,10,10-tetracarbonitrile?
The InChIKey is OQDFZUDCBXTGOH-WVIAKMQOSA-N. The full InChI is InChI=1S/C14H8N4/c15-7-13(8-16)11-5-3-1-2-4-6-12(11)14(13,9-17)10-18/h1,3-6,12H,2H2/b3-1-,6-4-,11-5?.
What are the key properties of (3Z,6E)-bicyclo[6.2.0]deca-1,3,6-triene-9,9,10,10-tetracarbonitrile?
(3Z,6E)-bicyclo[6.2.0]deca-1,3,6-triene-9,9,10,10-tetracarbonitrile has a molecular weight of 232.25 g/mol, XLogP of 2.13, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,6E)-bicyclo[6.2.0]deca-1,3,6-triene-9,9,10,10-tetracarbonitrile is sourced from PubChem (CID 54604364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).