4-diazocyclohexa-1,5-dien-1-amine;hydrochloride

C6H8ClN3 — CID 88805102

IUPAC4-diazocyclohexa-1,5-dien-1-amine;hydrochloride
SMILESCl.[N-]=[N+]=C1C=CC(N)=CC1
InChIInChI=1S/C6H7N3.ClH/c7-5-1-3-6(9-8)4-2-5;/h1-3H,4,7H2;1H
InChIKeyVILSPQWTGQVKEW-UHFFFAOYSA-N
MW157.60 g/mol
LogP0.88
Rot. Bonds

About 4-diazocyclohexa-1,5-dien-1-amine;hydrochloride

4-diazocyclohexa-1,5-dien-1-amine;hydrochloride (PubChem CID 88805102) has the molecular formula C6H8ClN3 and a molecular weight of 157.60 g/mol. Its IUPAC name is 4-diazocyclohexa-1,5-dien-1-amine;hydrochloride.

Molecular Properties

Compound Name4-diazocyclohexa-1,5-dien-1-amine;hydrochloride
PubChem CID88805102
Molecular FormulaC6H8ClN3
Molecular Weight157.60 g/mol
Exact Mass157.04
IUPAC Name4-diazocyclohexa-1,5-dien-1-amine;hydrochloride
SMILESCl.[N-]=[N+]=C1C=CC(N)=CC1
InChIInChI=1S/C6H7N3.ClH/c7-5-1-3-6(9-8)4-2-5;/h1-3H,4,7H2;1H
InChIKeyVILSPQWTGQVKEW-UHFFFAOYSA-N
XLogP0.88
TPSA62.42 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.60
LogP ≤ 50.88
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 4-diazocyclohexa-1,5-dien-1-amine;hydrochloride?
The IUPAC name of 4-diazocyclohexa-1,5-dien-1-amine;hydrochloride (CID 88805102) is 4-diazocyclohexa-1,5-dien-1-amine;hydrochloride.
What is the SMILES notation for 4-diazocyclohexa-1,5-dien-1-amine;hydrochloride?
The canonical SMILES for 4-diazocyclohexa-1,5-dien-1-amine;hydrochloride is Cl.[N-]=[N+]=C1C=CC(N)=CC1.
What is the InChIKey of 4-diazocyclohexa-1,5-dien-1-amine;hydrochloride?
The InChIKey is VILSPQWTGQVKEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N3.ClH/c7-5-1-3-6(9-8)4-2-5;/h1-3H,4,7H2;1H.
What are the key properties of 4-diazocyclohexa-1,5-dien-1-amine;hydrochloride?
4-diazocyclohexa-1,5-dien-1-amine;hydrochloride has a molecular weight of 157.60 g/mol, XLogP of 0.88, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-diazocyclohexa-1,5-dien-1-amine;hydrochloride is sourced from PubChem (CID 88805102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).