2-(aminodiazenyl)-5-bromo-1H-pyrrole-3,4-dicarbonitrile

C6H3BrN6 — CID 136511056

IUPAC2-(aminodiazenyl)-5-bromo-1H-pyrrole-3,4-dicarbonitrile
SMILESN#Cc1c(Br)[nH]c(N=NN)c1C#N
InChIInChI=1S/C6H3BrN6/c7-5-3(1-8)4(2-9)6(11-5)12-13-10/h11H,(H2,10,12)
InChIKeyVVUKESFISOFXRF-UHFFFAOYSA-N
MW239.04 g/mol
LogP1.48
Rot. Bonds1

About 2-(aminodiazenyl)-5-bromo-1H-pyrrole-3,4-dicarbonitrile

2-(aminodiazenyl)-5-bromo-1H-pyrrole-3,4-dicarbonitrile (PubChem CID 136511056) has the molecular formula C6H3BrN6 and a molecular weight of 239.04 g/mol. Its IUPAC name is 2-(aminodiazenyl)-5-bromo-1H-pyrrole-3,4-dicarbonitrile.

Molecular Properties

Compound Name2-(aminodiazenyl)-5-bromo-1H-pyrrole-3,4-dicarbonitrile
PubChem CID136511056
Molecular FormulaC6H3BrN6
Molecular Weight239.04 g/mol
Exact Mass237.96
IUPAC Name2-(aminodiazenyl)-5-bromo-1H-pyrrole-3,4-dicarbonitrile
SMILESN#Cc1c(Br)[nH]c(N=NN)c1C#N
InChIInChI=1S/C6H3BrN6/c7-5-3(1-8)4(2-9)6(11-5)12-13-10/h11H,(H2,10,12)
InChIKeyVVUKESFISOFXRF-UHFFFAOYSA-N
XLogP1.48
TPSA114.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.04
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(aminodiazenyl)-5-bromo-1H-pyrrole-3,4-dicarbonitrile?
The IUPAC name of 2-(aminodiazenyl)-5-bromo-1H-pyrrole-3,4-dicarbonitrile (CID 136511056) is 2-(aminodiazenyl)-5-bromo-1H-pyrrole-3,4-dicarbonitrile.
What is the SMILES notation for 2-(aminodiazenyl)-5-bromo-1H-pyrrole-3,4-dicarbonitrile?
The canonical SMILES for 2-(aminodiazenyl)-5-bromo-1H-pyrrole-3,4-dicarbonitrile is N#Cc1c(Br)[nH]c(N=NN)c1C#N.
What is the InChIKey of 2-(aminodiazenyl)-5-bromo-1H-pyrrole-3,4-dicarbonitrile?
The InChIKey is VVUKESFISOFXRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3BrN6/c7-5-3(1-8)4(2-9)6(11-5)12-13-10/h11H,(H2,10,12).
What are the key properties of 2-(aminodiazenyl)-5-bromo-1H-pyrrole-3,4-dicarbonitrile?
2-(aminodiazenyl)-5-bromo-1H-pyrrole-3,4-dicarbonitrile has a molecular weight of 239.04 g/mol, XLogP of 1.48, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminodiazenyl)-5-bromo-1H-pyrrole-3,4-dicarbonitrile is sourced from PubChem (CID 136511056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).