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

C10H13N2+ — CID 58332173

IUPAC4-propan-2-yl-4aH-pyrrolo[1,2-b]pyridazin-8-ium
SMILESCC(C)C1=CC=N[N+]2=CC=CC12
InChIInChI=1S/C10H13N2/c1-8(2)9-5-6-11-12-7-3-4-10(9)12/h3-8,10H,1-2H3/q+1
InChIKeyVHZCXTGNQICYGP-UHFFFAOYSA-N
MW161.23 g/mol
LogP1.59
Rot. Bonds1

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

4-propan-2-yl-4aH-pyrrolo[1,2-b]pyridazin-8-ium (PubChem CID 58332173) has the molecular formula C10H13N2+ and a molecular weight of 161.23 g/mol. Its IUPAC name is 4-propan-2-yl-4aH-pyrrolo[1,2-b]pyridazin-8-ium.

Molecular Properties

Compound Name4-propan-2-yl-4aH-pyrrolo[1,2-b]pyridazin-8-ium
PubChem CID58332173
Molecular FormulaC10H13N2+
Molecular Weight161.23 g/mol
Exact Mass161.11
IUPAC Name4-propan-2-yl-4aH-pyrrolo[1,2-b]pyridazin-8-ium
SMILESCC(C)C1=CC=N[N+]2=CC=CC12
InChIInChI=1S/C10H13N2/c1-8(2)9-5-6-11-12-7-3-4-10(9)12/h3-8,10H,1-2H3/q+1
InChIKeyVHZCXTGNQICYGP-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

4-propan-2-yl-4aH-pyrrolo[2,1-f][1,2,4]triazin-8-ium
CID 58332190
8-propan-2-yl-8aH-imidazo[1,2-b]pyridazin-4-ium
CID 58332197
2-methylidene-3-(2-methylpropyl)-3H-pyridazin-2-ium
CID 91411242
(7aS)-7-methyl-4a,7a-dihydrocyclopenta[b]pyridine
CID 132005029
3-tert-butyl-3aH-pyrazolo[1,5-b]pyridazin-8-ium
CID 153470653
4-propan-2-yl-4aH-pyrrolo[1,2-c]triazin-8-ium
CID 164758096
3-propan-2-yl-4aH-pyrrolo[1,2-b]pyridazin-8-ium
CID 166028669
5,6-ditert-butyl-4aH-pyrrolo[1,2-b]pyridazin-8-ium
CID 167350353
7-Ethyl-1-methyl-3a,7a-dihydroindazole
CID 168895736
1-Methyl-7-propan-2-yl-3a,7a-dihydroindazole
CID 168895753
1,7-Dimethyl-3a,7a-dihydroindazole
CID 169902855
1-Methyl-3a,6,7,7a-tetrahydroindazole
CID 119054653

Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yl-4aH-pyrrolo[1,2-b]pyridazin-8-ium?
The IUPAC name of 4-propan-2-yl-4aH-pyrrolo[1,2-b]pyridazin-8-ium (CID 58332173) is 4-propan-2-yl-4aH-pyrrolo[1,2-b]pyridazin-8-ium.
What is the SMILES notation for 4-propan-2-yl-4aH-pyrrolo[1,2-b]pyridazin-8-ium?
The canonical SMILES for 4-propan-2-yl-4aH-pyrrolo[1,2-b]pyridazin-8-ium is CC(C)C1=CC=N[N+]2=CC=CC12.
What is the InChIKey of 4-propan-2-yl-4aH-pyrrolo[1,2-b]pyridazin-8-ium?
The InChIKey is VHZCXTGNQICYGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N2/c1-8(2)9-5-6-11-12-7-3-4-10(9)12/h3-8,10H,1-2H3/q+1.
What are the key properties of 4-propan-2-yl-4aH-pyrrolo[1,2-b]pyridazin-8-ium?
4-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 4-propan-2-yl-4aH-pyrrolo[1,2-b]pyridazin-8-ium is sourced from PubChem (CID 58332173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).