3,7-dimethylidene-1,5-diazocane-1,5-dicarbonitrile

C10H12N4 — CID 3848599

IUPAC3,7-dimethylidene-1,5-diazocane-1,5-dicarbonitrile
SMILESC=C1CN(C#N)CC(=C)CN(C#N)C1
InChIInChI=1S/C10H12N4/c1-9-3-13(7-11)5-10(2)6-14(4-9)8-12/h1-6H2
InChIKeyVKEZVFAYSMQCHD-UHFFFAOYSA-N
MW188.23 g/mol
LogP0.68
Rot. Bonds

About 3,7-dimethylidene-1,5-diazocane-1,5-dicarbonitrile

3,7-dimethylidene-1,5-diazocane-1,5-dicarbonitrile (PubChem CID 3848599) has the molecular formula C10H12N4 and a molecular weight of 188.23 g/mol. Its IUPAC name is 3,7-dimethylidene-1,5-diazocane-1,5-dicarbonitrile.

Molecular Properties

Compound Name3,7-dimethylidene-1,5-diazocane-1,5-dicarbonitrile
PubChem CID3848599
Molecular FormulaC10H12N4
Molecular Weight188.23 g/mol
Exact Mass188.11
IUPAC Name3,7-dimethylidene-1,5-diazocane-1,5-dicarbonitrile
SMILESC=C1CN(C#N)CC(=C)CN(C#N)C1
InChIInChI=1S/C10H12N4/c1-9-3-13(7-11)5-10(2)6-14(4-9)8-12/h1-6H2
InChIKeyVKEZVFAYSMQCHD-UHFFFAOYSA-N
XLogP0.68
TPSA54.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,7-dimethylidene-1,5-diazocane-1,5-dicarbonitrile?
The IUPAC name of 3,7-dimethylidene-1,5-diazocane-1,5-dicarbonitrile (CID 3848599) is 3,7-dimethylidene-1,5-diazocane-1,5-dicarbonitrile.
What is the SMILES notation for 3,7-dimethylidene-1,5-diazocane-1,5-dicarbonitrile?
The canonical SMILES for 3,7-dimethylidene-1,5-diazocane-1,5-dicarbonitrile is C=C1CN(C#N)CC(=C)CN(C#N)C1.
What is the InChIKey of 3,7-dimethylidene-1,5-diazocane-1,5-dicarbonitrile?
The InChIKey is VKEZVFAYSMQCHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4/c1-9-3-13(7-11)5-10(2)6-14(4-9)8-12/h1-6H2.
What are the key properties of 3,7-dimethylidene-1,5-diazocane-1,5-dicarbonitrile?
3,7-dimethylidene-1,5-diazocane-1,5-dicarbonitrile has a molecular weight of 188.23 g/mol, XLogP of 0.68, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethylidene-1,5-diazocane-1,5-dicarbonitrile is sourced from PubChem (CID 3848599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).