1-benzylpyridazin-1-ium-4-amine

C11H12N3+ — CID 21449799

IUPAC1-benzylpyridazin-1-ium-4-amine
SMILESNc1cc[n+](Cc2ccccc2)nc1
InChIInChI=1S/C11H11N3/c12-11-6-7-14(13-8-11)9-10-4-2-1-3-5-10/h1-8,12H,9H2/p+1
InChIKeyJHXOIGNIWRNRDH-UHFFFAOYSA-O
MW186.24 g/mol
LogP1.00
Rot. Bonds2

About 1-benzylpyridazin-1-ium-4-amine

1-benzylpyridazin-1-ium-4-amine (PubChem CID 21449799) has the molecular formula C11H12N3+ and a molecular weight of 186.24 g/mol. Its IUPAC name is 1-benzylpyridazin-1-ium-4-amine.

Molecular Properties

Compound Name1-benzylpyridazin-1-ium-4-amine
PubChem CID21449799
Molecular FormulaC11H12N3+
Molecular Weight186.24 g/mol
Exact Mass186.10
IUPAC Name1-benzylpyridazin-1-ium-4-amine
SMILESNc1cc[n+](Cc2ccccc2)nc1
InChIInChI=1S/C11H11N3/c12-11-6-7-14(13-8-11)9-10-4-2-1-3-5-10/h1-8,12H,9H2/p+1
InChIKeyJHXOIGNIWRNRDH-UHFFFAOYSA-O
XLogP1.00
TPSA42.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.24
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-benzylpyridin-1-ium-4-amine bromide
CID 17255915
1-benzylpyridin-1-ium-2,4-diamine;hydrochloride
CID 162218182
1-benzyl-2-fluoropyridin-1-ium-4-amine;hydrochloride
CID 158844166
1-benzylpyridin-1-ium;copper
CID 175162288
1-benzyl-2-ethylpyrazin-1-ium
CID 139738424
6-benzylsulfanyl-1-phenylpyridazin-1-ium-4-amine chloride
CID 70635363
1-benzylpyridin-1-ium;ethane
CID 90840399
1-benzylquinolin-1-ium-4-amine
CID 100926181
1-benzyl-2-fluoropyrazin-1-ium
CID 139735554
2-phenyl-1-pyrimidin-5-ylethane-1,1-diamine
CID 174524490
ethylbenzene;pyridin-2-amine
CID 145008383
4-benzylsulfanyl-1H-pyrazol-5-amine
CID 78969078

Frequently Asked Questions

What is the IUPAC name of 1-benzylpyridazin-1-ium-4-amine?
The IUPAC name of 1-benzylpyridazin-1-ium-4-amine (CID 21449799) is 1-benzylpyridazin-1-ium-4-amine.
What is the SMILES notation for 1-benzylpyridazin-1-ium-4-amine?
The canonical SMILES for 1-benzylpyridazin-1-ium-4-amine is Nc1cc[n+](Cc2ccccc2)nc1.
What is the InChIKey of 1-benzylpyridazin-1-ium-4-amine?
The InChIKey is JHXOIGNIWRNRDH-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H11N3/c12-11-6-7-14(13-8-11)9-10-4-2-1-3-5-10/h1-8,12H,9H2/p+1.
What are the key properties of 1-benzylpyridazin-1-ium-4-amine?
1-benzylpyridazin-1-ium-4-amine has a molecular weight of 186.24 g/mol, XLogP of 1.00, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylpyridazin-1-ium-4-amine is sourced from PubChem (CID 21449799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).