1,6-diaminocyclohexa-2,4-diene-1-carbonitrile

C7H9N3 — CID 70634051

IUPAC1,6-diaminocyclohexa-2,4-diene-1-carbonitrile
SMILESN#CC1(N)C=CC=CC1N
InChIInChI=1S/C7H9N3/c8-5-7(10)4-2-1-3-6(7)9/h1-4,6H,9-10H2
InChIKeyAMTGACGDBJEBPJ-UHFFFAOYSA-N
MW135.17 g/mol
LogP-0.34
Rot. Bonds

About 1,6-diaminocyclohexa-2,4-diene-1-carbonitrile

1,6-diaminocyclohexa-2,4-diene-1-carbonitrile (PubChem CID 70634051) has the molecular formula C7H9N3 and a molecular weight of 135.17 g/mol. Its IUPAC name is 1,6-diaminocyclohexa-2,4-diene-1-carbonitrile.

Molecular Properties

Compound Name1,6-diaminocyclohexa-2,4-diene-1-carbonitrile
PubChem CID70634051
Molecular FormulaC7H9N3
Molecular Weight135.17 g/mol
Exact Mass135.08
IUPAC Name1,6-diaminocyclohexa-2,4-diene-1-carbonitrile
SMILESN#CC1(N)C=CC=CC1N
InChIInChI=1S/C7H9N3/c8-5-7(10)4-2-1-3-6(7)9/h1-4,6H,9-10H2
InChIKeyAMTGACGDBJEBPJ-UHFFFAOYSA-N
XLogP-0.34
TPSA75.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.17
LogP ≤ 5-0.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1,6-diaminocyclohexa-2,4-diene-1-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,6-diaminocyclohexa-2,4-diene-1-carbonitrile?
The IUPAC name of 1,6-diaminocyclohexa-2,4-diene-1-carbonitrile (CID 70634051) is 1,6-diaminocyclohexa-2,4-diene-1-carbonitrile.
What is the SMILES notation for 1,6-diaminocyclohexa-2,4-diene-1-carbonitrile?
The canonical SMILES for 1,6-diaminocyclohexa-2,4-diene-1-carbonitrile is N#CC1(N)C=CC=CC1N.
What is the InChIKey of 1,6-diaminocyclohexa-2,4-diene-1-carbonitrile?
The InChIKey is AMTGACGDBJEBPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3/c8-5-7(10)4-2-1-3-6(7)9/h1-4,6H,9-10H2.
What are the key properties of 1,6-diaminocyclohexa-2,4-diene-1-carbonitrile?
1,6-diaminocyclohexa-2,4-diene-1-carbonitrile has a molecular weight of 135.17 g/mol, XLogP of -0.34, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-diaminocyclohexa-2,4-diene-1-carbonitrile is sourced from PubChem (CID 70634051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).