N-chloro-4-diazocyclohexa-1,5-dien-1-amine

C6H6ClN3 — CID 88805100

IUPACN-chloro-4-diazocyclohexa-1,5-dien-1-amine
SMILES[N-]=[N+]=C1C=CC(NCl)=CC1
InChIInChI=1S/C6H6ClN3/c7-9-5-1-3-6(10-8)4-2-5/h1-3,9H,4H2
InChIKeyHPNHYAPCHIUELM-UHFFFAOYSA-N
MW155.59 g/mol
LogP1.24
Rot. Bonds1

About N-chloro-4-diazocyclohexa-1,5-dien-1-amine

N-chloro-4-diazocyclohexa-1,5-dien-1-amine (PubChem CID 88805100) has the molecular formula C6H6ClN3 and a molecular weight of 155.59 g/mol. Its IUPAC name is N-chloro-4-diazocyclohexa-1,5-dien-1-amine.

Molecular Properties

Compound NameN-chloro-4-diazocyclohexa-1,5-dien-1-amine
PubChem CID88805100
Molecular FormulaC6H6ClN3
Molecular Weight155.59 g/mol
Exact Mass155.03
IUPAC NameN-chloro-4-diazocyclohexa-1,5-dien-1-amine
SMILES[N-]=[N+]=C1C=CC(NCl)=CC1
InChIInChI=1S/C6H6ClN3/c7-9-5-1-3-6(10-8)4-2-5/h1-3,9H,4H2
InChIKeyHPNHYAPCHIUELM-UHFFFAOYSA-N
XLogP1.24
TPSA48.43 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.59
LogP ≤ 51.24
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': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-chloro-4-diazocyclohexa-1,5-dien-1-amine?
The IUPAC name of N-chloro-4-diazocyclohexa-1,5-dien-1-amine (CID 88805100) is N-chloro-4-diazocyclohexa-1,5-dien-1-amine.
What is the SMILES notation for N-chloro-4-diazocyclohexa-1,5-dien-1-amine?
The canonical SMILES for N-chloro-4-diazocyclohexa-1,5-dien-1-amine is [N-]=[N+]=C1C=CC(NCl)=CC1.
What is the InChIKey of N-chloro-4-diazocyclohexa-1,5-dien-1-amine?
The InChIKey is HPNHYAPCHIUELM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6ClN3/c7-9-5-1-3-6(10-8)4-2-5/h1-3,9H,4H2.
What are the key properties of N-chloro-4-diazocyclohexa-1,5-dien-1-amine?
N-chloro-4-diazocyclohexa-1,5-dien-1-amine has a molecular weight of 155.59 g/mol, XLogP of 1.24, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-chloro-4-diazocyclohexa-1,5-dien-1-amine is sourced from PubChem (CID 88805100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).