3,6-diiminocyclohexa-1,4-diene-1-carbonitrile

C7H5N3 — CID 90003161

IUPAC3,6-diiminocyclohexa-1,4-diene-1-carbonitrile
SMILES[H]/N=C1\C=C/C(=N\[H])C(C#N)=C1
InChIInChI=1S/C7H5N3/c8-4-5-3-6(9)1-2-7(5)10/h1-3,9-10H/b9-6+,10-7+
InChIKeyBGMZRDVRGWTSOI-KZZDLZNXSA-N
MW131.14 g/mol
LogP1.05
Rot. Bonds

About 3,6-diiminocyclohexa-1,4-diene-1-carbonitrile

3,6-diiminocyclohexa-1,4-diene-1-carbonitrile (PubChem CID 90003161) has the molecular formula C7H5N3 and a molecular weight of 131.14 g/mol. Its IUPAC name is 3,6-diiminocyclohexa-1,4-diene-1-carbonitrile.

Molecular Properties

Compound Name3,6-diiminocyclohexa-1,4-diene-1-carbonitrile
PubChem CID90003161
Molecular FormulaC7H5N3
Molecular Weight131.14 g/mol
Exact Mass131.05
IUPAC Name3,6-diiminocyclohexa-1,4-diene-1-carbonitrile
SMILES[H]/N=C1\C=C/C(=N\[H])C(C#N)=C1
InChIInChI=1S/C7H5N3/c8-4-5-3-6(9)1-2-7(5)10/h1-3,9-10H/b9-6+,10-7+
InChIKeyBGMZRDVRGWTSOI-KZZDLZNXSA-N
XLogP1.05
TPSA71.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.14
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,6-diiminocyclohexa-1,4-diene-1-carbonitrile?
The IUPAC name of 3,6-diiminocyclohexa-1,4-diene-1-carbonitrile (CID 90003161) is 3,6-diiminocyclohexa-1,4-diene-1-carbonitrile.
What is the SMILES notation for 3,6-diiminocyclohexa-1,4-diene-1-carbonitrile?
The canonical SMILES for 3,6-diiminocyclohexa-1,4-diene-1-carbonitrile is [H]/N=C1\C=C/C(=N\[H])C(C#N)=C1.
What is the InChIKey of 3,6-diiminocyclohexa-1,4-diene-1-carbonitrile?
The InChIKey is BGMZRDVRGWTSOI-KZZDLZNXSA-N. The full InChI is InChI=1S/C7H5N3/c8-4-5-3-6(9)1-2-7(5)10/h1-3,9-10H/b9-6+,10-7+.
What are the key properties of 3,6-diiminocyclohexa-1,4-diene-1-carbonitrile?
3,6-diiminocyclohexa-1,4-diene-1-carbonitrile has a molecular weight of 131.14 g/mol, XLogP of 1.05, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-diiminocyclohexa-1,4-diene-1-carbonitrile is sourced from PubChem (CID 90003161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).