3-chloro-6-isocyanopyridazine

C5H2ClN3 — CID 84648478

IUPAC3-chloro-6-isocyanopyridazine
SMILES[C-]#[N+]c1ccc(Cl)nn1
InChIInChI=1S/C5H2ClN3/c1-7-5-3-2-4(6)8-9-5/h2-3H
InChIKeyLVAUDPODMSXDJR-UHFFFAOYSA-N
MW139.54 g/mol
LogP1.68
Rot. Bonds

About 3-chloro-6-isocyanopyridazine

3-chloro-6-isocyanopyridazine (PubChem CID 84648478) has the molecular formula C5H2ClN3 and a molecular weight of 139.54 g/mol. Its IUPAC name is 3-chloro-6-isocyanopyridazine.

Molecular Properties

Compound Name3-chloro-6-isocyanopyridazine
PubChem CID84648478
Molecular FormulaC5H2ClN3
Molecular Weight139.54 g/mol
Exact Mass138.99
IUPAC Name3-chloro-6-isocyanopyridazine
SMILES[C-]#[N+]c1ccc(Cl)nn1
InChIInChI=1S/C5H2ClN3/c1-7-5-3-2-4(6)8-9-5/h2-3H
InChIKeyLVAUDPODMSXDJR-UHFFFAOYSA-N
XLogP1.68
TPSA30.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.54
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-isocyanopyridazine?
The IUPAC name of 3-chloro-6-isocyanopyridazine (CID 84648478) is 3-chloro-6-isocyanopyridazine.
What is the SMILES notation for 3-chloro-6-isocyanopyridazine?
The canonical SMILES for 3-chloro-6-isocyanopyridazine is [C-]#[N+]c1ccc(Cl)nn1.
What is the InChIKey of 3-chloro-6-isocyanopyridazine?
The InChIKey is LVAUDPODMSXDJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H2ClN3/c1-7-5-3-2-4(6)8-9-5/h2-3H.
What are the key properties of 3-chloro-6-isocyanopyridazine?
3-chloro-6-isocyanopyridazine has a molecular weight of 139.54 g/mol, XLogP of 1.68, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-isocyanopyridazine is sourced from PubChem (CID 84648478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).