4-(isocyanomethyl)benzenediazonium

C8H6N3+ — CID 59660828

IUPAC4-(isocyanomethyl)benzenediazonium
SMILES[C-]#[N+]Cc1ccc([N+]#N)cc1
InChIInChI=1S/C8H6N3/c1-10-6-7-2-4-8(11-9)5-3-7/h2-5H,6H2/q+1
InChIKeyHYFDCGIICZPHLB-UHFFFAOYSA-N
MW144.16 g/mol
LogP2.59
Rot. Bonds1

About 4-(isocyanomethyl)benzenediazonium

4-(isocyanomethyl)benzenediazonium (PubChem CID 59660828) has the molecular formula C8H6N3+ and a molecular weight of 144.16 g/mol. Its IUPAC name is 4-(isocyanomethyl)benzenediazonium.

Molecular Properties

Compound Name4-(isocyanomethyl)benzenediazonium
PubChem CID59660828
Molecular FormulaC8H6N3+
Molecular Weight144.16 g/mol
Exact Mass144.06
IUPAC Name4-(isocyanomethyl)benzenediazonium
SMILES[C-]#[N+]Cc1ccc([N+]#N)cc1
InChIInChI=1S/C8H6N3/c1-10-6-7-2-4-8(11-9)5-3-7/h2-5H,6H2/q+1
InChIKeyHYFDCGIICZPHLB-UHFFFAOYSA-N
XLogP2.59
TPSA32.51 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.16
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Azo_group', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(isocyanomethyl)benzenediazonium?
The IUPAC name of 4-(isocyanomethyl)benzenediazonium (CID 59660828) is 4-(isocyanomethyl)benzenediazonium.
What is the SMILES notation for 4-(isocyanomethyl)benzenediazonium?
The canonical SMILES for 4-(isocyanomethyl)benzenediazonium is [C-]#[N+]Cc1ccc([N+]#N)cc1.
What is the InChIKey of 4-(isocyanomethyl)benzenediazonium?
The InChIKey is HYFDCGIICZPHLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N3/c1-10-6-7-2-4-8(11-9)5-3-7/h2-5H,6H2/q+1.
What are the key properties of 4-(isocyanomethyl)benzenediazonium?
4-(isocyanomethyl)benzenediazonium has a molecular weight of 144.16 g/mol, XLogP of 2.59, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(isocyanomethyl)benzenediazonium is sourced from PubChem (CID 59660828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).