5-nitro-N-(1-quinoxalin-2-ylpyrrolidin-3-yl)pyridin-2-amine

C17H16N6O2 — CID 75431452

IUPAC5-nitro-N-(1-quinoxalin-2-ylpyrrolidin-3-yl)pyridin-2-amine
SMILESO=[N+]([O-])c1ccc(NC2CCN(c3cnc4ccccc4n3)C2)nc1
InChIInChI=1S/C17H16N6O2/c24-23(25)13-5-6-16(19-9-13)20-12-7-8-22(11-12)17-10-18-14-3-1-2-4-15(14)21-17/h1-6,9-10,12H,7-8,11H2,(H,19,20)
InChIKeyIOYUMOWVJHEGMF-UHFFFAOYSA-N
MW336.36 g/mol
LogP2.62
Rot. Bonds4

About 5-nitro-N-(1-quinoxalin-2-ylpyrrolidin-3-yl)pyridin-2-amine

5-nitro-N-(1-quinoxalin-2-ylpyrrolidin-3-yl)pyridin-2-amine (PubChem CID 75431452) has the molecular formula C17H16N6O2 and a molecular weight of 336.36 g/mol. Its IUPAC name is 5-nitro-N-(1-quinoxalin-2-ylpyrrolidin-3-yl)pyridin-2-amine.

Molecular Properties

Compound Name5-nitro-N-(1-quinoxalin-2-ylpyrrolidin-3-yl)pyridin-2-amine
PubChem CID75431452
Molecular FormulaC17H16N6O2
Molecular Weight336.36 g/mol
Exact Mass336.13
IUPAC Name5-nitro-N-(1-quinoxalin-2-ylpyrrolidin-3-yl)pyridin-2-amine
SMILESO=[N+]([O-])c1ccc(NC2CCN(c3cnc4ccccc4n3)C2)nc1
InChIInChI=1S/C17H16N6O2/c24-23(25)13-5-6-16(19-9-13)20-12-7-8-22(11-12)17-10-18-14-3-1-2-4-15(14)21-17/h1-6,9-10,12H,7-8,11H2,(H,19,20)
InChIKeyIOYUMOWVJHEGMF-UHFFFAOYSA-N
XLogP2.62
TPSA97.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.36
LogP ≤ 52.62
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 5-nitro-N-(1-quinoxalin-2-ylpyrrolidin-3-yl)pyridin-2-amine?
The IUPAC name of 5-nitro-N-(1-quinoxalin-2-ylpyrrolidin-3-yl)pyridin-2-amine (CID 75431452) is 5-nitro-N-(1-quinoxalin-2-ylpyrrolidin-3-yl)pyridin-2-amine.
What is the SMILES notation for 5-nitro-N-(1-quinoxalin-2-ylpyrrolidin-3-yl)pyridin-2-amine?
The canonical SMILES for 5-nitro-N-(1-quinoxalin-2-ylpyrrolidin-3-yl)pyridin-2-amine is O=[N+]([O-])c1ccc(NC2CCN(c3cnc4ccccc4n3)C2)nc1.
What is the InChIKey of 5-nitro-N-(1-quinoxalin-2-ylpyrrolidin-3-yl)pyridin-2-amine?
The InChIKey is IOYUMOWVJHEGMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6O2/c24-23(25)13-5-6-16(19-9-13)20-12-7-8-22(11-12)17-10-18-14-3-1-2-4-15(14)21-17/h1-6,9-10,12H,7-8,11H2,(H,19,20).
What are the key properties of 5-nitro-N-(1-quinoxalin-2-ylpyrrolidin-3-yl)pyridin-2-amine?
5-nitro-N-(1-quinoxalin-2-ylpyrrolidin-3-yl)pyridin-2-amine has a molecular weight of 336.36 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-N-(1-quinoxalin-2-ylpyrrolidin-3-yl)pyridin-2-amine is sourced from PubChem (CID 75431452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).