6-diazocyclohexa-1,3-dien-1-amine

C6H7N3 — CID 21496814

IUPAC6-diazocyclohexa-1,3-dien-1-amine
SMILES[N-]=[N+]=C1CC=CC=C1N
InChIInChI=1S/C6H7N3/c7-5-3-1-2-4-6(5)9-8/h1-3H,4,7H2
InChIKeyHVPCGEUIPMLDQU-UHFFFAOYSA-N
MW121.14 g/mol
LogP0.46
Rot. Bonds

About 6-diazocyclohexa-1,3-dien-1-amine

6-diazocyclohexa-1,3-dien-1-amine (PubChem CID 21496814) has the molecular formula C6H7N3 and a molecular weight of 121.14 g/mol. Its IUPAC name is 6-diazocyclohexa-1,3-dien-1-amine.

Molecular Properties

Compound Name6-diazocyclohexa-1,3-dien-1-amine
PubChem CID21496814
Molecular FormulaC6H7N3
Molecular Weight121.14 g/mol
Exact Mass121.06
IUPAC Name6-diazocyclohexa-1,3-dien-1-amine
SMILES[N-]=[N+]=C1CC=CC=C1N
InChIInChI=1S/C6H7N3/c7-5-3-1-2-4-6(5)9-8/h1-3H,4,7H2
InChIKeyHVPCGEUIPMLDQU-UHFFFAOYSA-N
XLogP0.46
TPSA62.42 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500121.14
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-diazocyclohexa-1,3-dien-1-amine?
The IUPAC name of 6-diazocyclohexa-1,3-dien-1-amine (CID 21496814) is 6-diazocyclohexa-1,3-dien-1-amine.
What is the SMILES notation for 6-diazocyclohexa-1,3-dien-1-amine?
The canonical SMILES for 6-diazocyclohexa-1,3-dien-1-amine is [N-]=[N+]=C1CC=CC=C1N.
What is the InChIKey of 6-diazocyclohexa-1,3-dien-1-amine?
The InChIKey is HVPCGEUIPMLDQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N3/c7-5-3-1-2-4-6(5)9-8/h1-3H,4,7H2.
What are the key properties of 6-diazocyclohexa-1,3-dien-1-amine?
6-diazocyclohexa-1,3-dien-1-amine has a molecular weight of 121.14 g/mol, XLogP of 0.46, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-diazocyclohexa-1,3-dien-1-amine is sourced from PubChem (CID 21496814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).