3-chloro-4H-pyridazin-4-ylium-6-amine

C4H3ClN3+ — CID 138984644

IUPAC3-chloro-4H-pyridazin-4-ylium-6-amine
SMILESNC1=NN=C(Cl)[C+]=C1
InChIInChI=1S/C4H3ClN3/c5-3-1-2-4(6)8-7-3/h2H,(H2,6,8)/q+1
InChIKeyPISGLMKOYWCSNS-UHFFFAOYSA-N
MW128.54 g/mol
LogP0.27
Rot. Bonds

About 3-chloro-4H-pyridazin-4-ylium-6-amine

3-chloro-4H-pyridazin-4-ylium-6-amine (PubChem CID 138984644) has the molecular formula C4H3ClN3+ and a molecular weight of 128.54 g/mol. Its IUPAC name is 3-chloro-4H-pyridazin-4-ylium-6-amine.

Molecular Properties

Compound Name3-chloro-4H-pyridazin-4-ylium-6-amine
PubChem CID138984644
Molecular FormulaC4H3ClN3+
Molecular Weight128.54 g/mol
Exact Mass128.00
IUPAC Name3-chloro-4H-pyridazin-4-ylium-6-amine
SMILESNC1=NN=C(Cl)[C+]=C1
InChIInChI=1S/C4H3ClN3/c5-3-1-2-4(6)8-7-3/h2H,(H2,6,8)/q+1
InChIKeyPISGLMKOYWCSNS-UHFFFAOYSA-N
XLogP0.27
TPSA50.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.54
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-4H-pyridazin-4-ylium-6-amine?
The IUPAC name of 3-chloro-4H-pyridazin-4-ylium-6-amine (CID 138984644) is 3-chloro-4H-pyridazin-4-ylium-6-amine.
What is the SMILES notation for 3-chloro-4H-pyridazin-4-ylium-6-amine?
The canonical SMILES for 3-chloro-4H-pyridazin-4-ylium-6-amine is NC1=NN=C(Cl)[C+]=C1.
What is the InChIKey of 3-chloro-4H-pyridazin-4-ylium-6-amine?
The InChIKey is PISGLMKOYWCSNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3ClN3/c5-3-1-2-4(6)8-7-3/h2H,(H2,6,8)/q+1.
What are the key properties of 3-chloro-4H-pyridazin-4-ylium-6-amine?
3-chloro-4H-pyridazin-4-ylium-6-amine has a molecular weight of 128.54 g/mol, XLogP of 0.27, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4H-pyridazin-4-ylium-6-amine is sourced from PubChem (CID 138984644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).