N-(1-methyl-2-phenylpyrrolidin-3-yl)-3-nitroimidazo[1,2-b]pyridazin-6-amine

C17H18N6O2 — CID 119036114

IUPACN-(1-methyl-2-phenylpyrrolidin-3-yl)-3-nitroimidazo[1,2-b]pyridazin-6-amine
SMILESCN1CCC(Nc2ccc3ncc([N+](=O)[O-])n3n2)C1c1ccccc1
InChIInChI=1S/C17H18N6O2/c1-21-10-9-13(17(21)12-5-3-2-4-6-12)19-14-7-8-15-18-11-16(23(24)25)22(15)20-14/h2-8,11,13,17H,9-10H2,1H3,(H,19,20)
InChIKeyVQYMHDXOOQUUNH-UHFFFAOYSA-N
MW338.37 g/mol
LogP2.49
Rot. Bonds4

About N-(1-methyl-2-phenylpyrrolidin-3-yl)-3-nitroimidazo[1,2-b]pyridazin-6-amine

N-(1-methyl-2-phenylpyrrolidin-3-yl)-3-nitroimidazo[1,2-b]pyridazin-6-amine (PubChem CID 119036114) has the molecular formula C17H18N6O2 and a molecular weight of 338.37 g/mol. Its IUPAC name is N-(1-methyl-2-phenylpyrrolidin-3-yl)-3-nitroimidazo[1,2-b]pyridazin-6-amine.

Molecular Properties

Compound NameN-(1-methyl-2-phenylpyrrolidin-3-yl)-3-nitroimidazo[1,2-b]pyridazin-6-amine
PubChem CID119036114
Molecular FormulaC17H18N6O2
Molecular Weight338.37 g/mol
Exact Mass338.15
IUPAC NameN-(1-methyl-2-phenylpyrrolidin-3-yl)-3-nitroimidazo[1,2-b]pyridazin-6-amine
SMILESCN1CCC(Nc2ccc3ncc([N+](=O)[O-])n3n2)C1c1ccccc1
InChIInChI=1S/C17H18N6O2/c1-21-10-9-13(17(21)12-5-3-2-4-6-12)19-14-7-8-15-18-11-16(23(24)25)22(15)20-14/h2-8,11,13,17H,9-10H2,1H3,(H,19,20)
InChIKeyVQYMHDXOOQUUNH-UHFFFAOYSA-N
XLogP2.49
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1-methyl-2-phenylpyrrolidin-3-yl)-3-nitroimidazo[1,2-b]pyridazin-6-amine?
The IUPAC name of N-(1-methyl-2-phenylpyrrolidin-3-yl)-3-nitroimidazo[1,2-b]pyridazin-6-amine (CID 119036114) is N-(1-methyl-2-phenylpyrrolidin-3-yl)-3-nitroimidazo[1,2-b]pyridazin-6-amine.
What is the SMILES notation for N-(1-methyl-2-phenylpyrrolidin-3-yl)-3-nitroimidazo[1,2-b]pyridazin-6-amine?
The canonical SMILES for N-(1-methyl-2-phenylpyrrolidin-3-yl)-3-nitroimidazo[1,2-b]pyridazin-6-amine is CN1CCC(Nc2ccc3ncc([N+](=O)[O-])n3n2)C1c1ccccc1.
What is the InChIKey of N-(1-methyl-2-phenylpyrrolidin-3-yl)-3-nitroimidazo[1,2-b]pyridazin-6-amine?
The InChIKey is VQYMHDXOOQUUNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O2/c1-21-10-9-13(17(21)12-5-3-2-4-6-12)19-14-7-8-15-18-11-16(23(24)25)22(15)20-14/h2-8,11,13,17H,9-10H2,1H3,(H,19,20).
What are the key properties of N-(1-methyl-2-phenylpyrrolidin-3-yl)-3-nitroimidazo[1,2-b]pyridazin-6-amine?
N-(1-methyl-2-phenylpyrrolidin-3-yl)-3-nitroimidazo[1,2-b]pyridazin-6-amine has a molecular weight of 338.37 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methyl-2-phenylpyrrolidin-3-yl)-3-nitroimidazo[1,2-b]pyridazin-6-amine is sourced from PubChem (CID 119036114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).