2-amino-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-5-nitropyridine-3-carboxamide

C13H17N5O3 — CID 104586290

IUPAC2-amino-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-5-nitropyridine-3-carboxamide
SMILESNc1ncc([N+](=O)[O-])cc1C(=O)NC1CCN2CCCC12
InChIInChI=1S/C13H17N5O3/c14-12-9(6-8(7-15-12)18(20)21)13(19)16-10-3-5-17-4-1-2-11(10)17/h6-7,10-11H,1-5H2,(H2,14,15)(H,16,19)
InChIKeyXPRBNPYCBCPXPH-UHFFFAOYSA-N
MW291.31 g/mol
LogP0.54
Rot. Bonds3

About 2-amino-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-5-nitropyridine-3-carboxamide

2-amino-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-5-nitropyridine-3-carboxamide (PubChem CID 104586290) has the molecular formula C13H17N5O3 and a molecular weight of 291.31 g/mol. Its IUPAC name is 2-amino-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-5-nitropyridine-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-5-nitropyridine-3-carboxamide
PubChem CID104586290
Molecular FormulaC13H17N5O3
Molecular Weight291.31 g/mol
Exact Mass291.13
IUPAC Name2-amino-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-5-nitropyridine-3-carboxamide
SMILESNc1ncc([N+](=O)[O-])cc1C(=O)NC1CCN2CCCC12
InChIInChI=1S/C13H17N5O3/c14-12-9(6-8(7-15-12)18(20)21)13(19)16-10-3-5-17-4-1-2-11(10)17/h6-7,10-11H,1-5H2,(H2,14,15)(H,16,19)
InChIKeyXPRBNPYCBCPXPH-UHFFFAOYSA-N
XLogP0.54
TPSA114.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Related Compounds

2-amino-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-3-nitrobenzamide
CID 115679070
2-amino-5-nitro-N-(2,2,3,3-tetramethylcyclopropyl)pyridine-3-carboxamide
CID 104589791
2-amino-5-nitro-N-(2-propylcyclopropyl)pyridine-3-carboxamide
CID 104589720
2-amino-5-fluoro-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)benzamide
CID 43696372
2-amino-5-nitro-N-(oxolan-3-yl)pyridine-3-carboxamide
CID 104599368
2-amino-N-(1-cyclobutylethyl)-5-nitropyridine-3-carboxamide
CID 104599380
2-amino-N-(1-cyclopropylethyl)-5-nitropyridine-3-carboxamide
CID 113373704
2-amino-N-(1-cyclohexylethyl)-5-nitropyridine-3-carboxamide
CID 104589465
5-chloro-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-2-nitrobenzamide
CID 61040504
(2-amino-5-nitro-3-pyridinyl)-pyrrolidin-1-ylmethanone
CID 13063489
2-amino-N-(3-methylsulfanylcyclopentyl)-5-nitropyridine-3-carboxamide
CID 104589608
2-amino-N-(1-methylcyclobutyl)-5-nitropyridine-3-carboxamide
CID 104599377

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-5-nitropyridine-3-carboxamide?
The IUPAC name of 2-amino-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-5-nitropyridine-3-carboxamide (CID 104586290) is 2-amino-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-5-nitropyridine-3-carboxamide.
What is the SMILES notation for 2-amino-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-5-nitropyridine-3-carboxamide?
The canonical SMILES for 2-amino-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-5-nitropyridine-3-carboxamide is Nc1ncc([N+](=O)[O-])cc1C(=O)NC1CCN2CCCC12.
What is the InChIKey of 2-amino-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-5-nitropyridine-3-carboxamide?
The InChIKey is XPRBNPYCBCPXPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O3/c14-12-9(6-8(7-15-12)18(20)21)13(19)16-10-3-5-17-4-1-2-11(10)17/h6-7,10-11H,1-5H2,(H2,14,15)(H,16,19).
What are the key properties of 2-amino-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-5-nitropyridine-3-carboxamide?
2-amino-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-5-nitropyridine-3-carboxamide has a molecular weight of 291.31 g/mol, XLogP of 0.54, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-5-nitropyridine-3-carboxamide is sourced from PubChem (CID 104586290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).