3,4-diiminocyclohexa-1,5-dien-1-amine

C6H7N3 — CID 21499769

IUPAC3,4-diiminocyclohexa-1,5-dien-1-amine
SMILES[H]/N=C1\C=CC(N)=C\C1=N/[H]
InChIInChI=1S/C6H7N3/c7-4-1-2-5(8)6(9)3-4/h1-3,8-9H,7H2/b8-5+,9-6+
InChIKeyAIPLDZOKCCXLFJ-XVYDYJIPSA-N
MW121.14 g/mol
LogP0.44
Rot. Bonds

About 3,4-diiminocyclohexa-1,5-dien-1-amine

3,4-diiminocyclohexa-1,5-dien-1-amine (PubChem CID 21499769) has the molecular formula C6H7N3 and a molecular weight of 121.14 g/mol. Its IUPAC name is 3,4-diiminocyclohexa-1,5-dien-1-amine.

Molecular Properties

Compound Name3,4-diiminocyclohexa-1,5-dien-1-amine
PubChem CID21499769
Molecular FormulaC6H7N3
Molecular Weight121.14 g/mol
Exact Mass121.06
IUPAC Name3,4-diiminocyclohexa-1,5-dien-1-amine
SMILES[H]/N=C1\C=CC(N)=C\C1=N/[H]
InChIInChI=1S/C6H7N3/c7-4-1-2-5(8)6(9)3-4/h1-3,8-9H,7H2/b8-5+,9-6+
InChIKeyAIPLDZOKCCXLFJ-XVYDYJIPSA-N
XLogP0.44
TPSA73.72 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500121.14
LogP ≤ 50.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4-diiminocyclohexa-1,5-dien-1-amine?
The IUPAC name of 3,4-diiminocyclohexa-1,5-dien-1-amine (CID 21499769) is 3,4-diiminocyclohexa-1,5-dien-1-amine.
What is the SMILES notation for 3,4-diiminocyclohexa-1,5-dien-1-amine?
The canonical SMILES for 3,4-diiminocyclohexa-1,5-dien-1-amine is [H]/N=C1\C=CC(N)=C\C1=N/[H].
What is the InChIKey of 3,4-diiminocyclohexa-1,5-dien-1-amine?
The InChIKey is AIPLDZOKCCXLFJ-XVYDYJIPSA-N. The full InChI is InChI=1S/C6H7N3/c7-4-1-2-5(8)6(9)3-4/h1-3,8-9H,7H2/b8-5+,9-6+.
What are the key properties of 3,4-diiminocyclohexa-1,5-dien-1-amine?
3,4-diiminocyclohexa-1,5-dien-1-amine has a molecular weight of 121.14 g/mol, XLogP of 0.44, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diiminocyclohexa-1,5-dien-1-amine is sourced from PubChem (CID 21499769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).