1-(aminodiazenyl)-2-buta-1,3-diynylbenzene

C10H7N3 — CID 123163694

IUPAC1-(aminodiazenyl)-2-buta-1,3-diynylbenzene
SMILESC#CC#Cc1ccccc1/N=N/N
InChIInChI=1S/C10H7N3/c1-2-3-6-9-7-4-5-8-10(9)12-13-11/h1,4-5,7-8H,(H2,11,12)
InChIKeyPPRRUHDIGFJMMJ-UHFFFAOYSA-N
MW169.19 g/mol
LogP1.63
Rot. Bonds1

About 1-(aminodiazenyl)-2-buta-1,3-diynylbenzene

1-(aminodiazenyl)-2-buta-1,3-diynylbenzene (PubChem CID 123163694) has the molecular formula C10H7N3 and a molecular weight of 169.19 g/mol. Its IUPAC name is 1-(aminodiazenyl)-2-buta-1,3-diynylbenzene.

Molecular Properties

Compound Name1-(aminodiazenyl)-2-buta-1,3-diynylbenzene
PubChem CID123163694
Molecular FormulaC10H7N3
Molecular Weight169.19 g/mol
Exact Mass169.06
IUPAC Name1-(aminodiazenyl)-2-buta-1,3-diynylbenzene
SMILESC#CC#Cc1ccccc1/N=N/N
InChIInChI=1S/C10H7N3/c1-2-3-6-9-7-4-5-8-10(9)12-13-11/h1,4-5,7-8H,(H2,11,12)
InChIKeyPPRRUHDIGFJMMJ-UHFFFAOYSA-N
XLogP1.63
TPSA50.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.19
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(aminodiazenyl)-2-buta-1,3-diynylbenzene?
The IUPAC name of 1-(aminodiazenyl)-2-buta-1,3-diynylbenzene (CID 123163694) is 1-(aminodiazenyl)-2-buta-1,3-diynylbenzene.
What is the SMILES notation for 1-(aminodiazenyl)-2-buta-1,3-diynylbenzene?
The canonical SMILES for 1-(aminodiazenyl)-2-buta-1,3-diynylbenzene is C#CC#Cc1ccccc1/N=N/N.
What is the InChIKey of 1-(aminodiazenyl)-2-buta-1,3-diynylbenzene?
The InChIKey is PPRRUHDIGFJMMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N3/c1-2-3-6-9-7-4-5-8-10(9)12-13-11/h1,4-5,7-8H,(H2,11,12).
What are the key properties of 1-(aminodiazenyl)-2-buta-1,3-diynylbenzene?
1-(aminodiazenyl)-2-buta-1,3-diynylbenzene has a molecular weight of 169.19 g/mol, XLogP of 1.63, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(aminodiazenyl)-2-buta-1,3-diynylbenzene is sourced from PubChem (CID 123163694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).