3-propan-2-yl-4aH-pyrrolo[1,2-b]pyridazin-8-ium

C10H13N2+ — CID 166028669

IUPAC3-propan-2-yl-4aH-pyrrolo[1,2-b]pyridazin-8-ium
SMILESCC(C)C1=CC2C=CC=[N+]2N=C1
InChIInChI=1S/C10H13N2/c1-8(2)9-6-10-4-3-5-12(10)11-7-9/h3-8,10H,1-2H3/q+1
InChIKeyVYPLXEZCHIUVJO-UHFFFAOYSA-N
MW161.23 g/mol
LogP1.59
Rot. Bonds1

About 3-propan-2-yl-4aH-pyrrolo[1,2-b]pyridazin-8-ium

3-propan-2-yl-4aH-pyrrolo[1,2-b]pyridazin-8-ium (PubChem CID 166028669) has the molecular formula C10H13N2+ and a molecular weight of 161.23 g/mol. Its IUPAC name is 3-propan-2-yl-4aH-pyrrolo[1,2-b]pyridazin-8-ium.

Molecular Properties

Compound Name3-propan-2-yl-4aH-pyrrolo[1,2-b]pyridazin-8-ium
PubChem CID166028669
Molecular FormulaC10H13N2+
Molecular Weight161.23 g/mol
Exact Mass161.11
IUPAC Name3-propan-2-yl-4aH-pyrrolo[1,2-b]pyridazin-8-ium
SMILESCC(C)C1=CC2C=CC=[N+]2N=C1
InChIInChI=1S/C10H13N2/c1-8(2)9-6-10-4-3-5-12(10)11-7-9/h3-8,10H,1-2H3/q+1
InChIKeyVYPLXEZCHIUVJO-UHFFFAOYSA-N
XLogP1.59
TPSA15.37 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.23
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-Methyl-3a,7a-dihydroindazole
CID 19426256
4-propan-2-yl-4aH-pyrrolo[1,2-b]pyridazin-8-ium
CID 58332173
8-propan-2-yl-8aH-imidazo[1,2-b]pyridazin-4-ium
CID 58332197
1-Methyl-6-propan-2-yl-3a,7a-dihydroindazole
CID 89667471
1,6-Dimethyl-3a,7a-dihydroindazole
CID 89669477
2-methylidene-3-(2-methylpropyl)-3H-pyridazin-2-ium
CID 91411242
1-methyl-3aH-indazol-1-ium
CID 123264848
1-Methyl-5,7a-dihydroindazole
CID 123390047
1,5-Dimethyl-3a,7a-dihydroindazole
CID 143670863
5,6-ditert-butyl-4aH-pyrrolo[1,2-b]pyridazin-8-ium
CID 167350353
2,8-dimethyl-6-propan-2-yl-2H-imidazo[1,2-b]pyridazin-4-ium
CID 168769656
7-propan-2-yl-8aH-imidazo[1,2-b]pyridazin-4-ium
CID 169069234

Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-4aH-pyrrolo[1,2-b]pyridazin-8-ium?
The IUPAC name of 3-propan-2-yl-4aH-pyrrolo[1,2-b]pyridazin-8-ium (CID 166028669) is 3-propan-2-yl-4aH-pyrrolo[1,2-b]pyridazin-8-ium.
What is the SMILES notation for 3-propan-2-yl-4aH-pyrrolo[1,2-b]pyridazin-8-ium?
The canonical SMILES for 3-propan-2-yl-4aH-pyrrolo[1,2-b]pyridazin-8-ium is CC(C)C1=CC2C=CC=[N+]2N=C1.
What is the InChIKey of 3-propan-2-yl-4aH-pyrrolo[1,2-b]pyridazin-8-ium?
The InChIKey is VYPLXEZCHIUVJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N2/c1-8(2)9-6-10-4-3-5-12(10)11-7-9/h3-8,10H,1-2H3/q+1.
What are the key properties of 3-propan-2-yl-4aH-pyrrolo[1,2-b]pyridazin-8-ium?
3-propan-2-yl-4aH-pyrrolo[1,2-b]pyridazin-8-ium has a molecular weight of 161.23 g/mol, XLogP of 1.59, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-4aH-pyrrolo[1,2-b]pyridazin-8-ium is sourced from PubChem (CID 166028669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).