5-nitro-2-(pyridin-3-ylmethylamino)pyridine-3-carbonitrile

C12H9N5O2 — CID 55021305

IUPAC5-nitro-2-(pyridin-3-ylmethylamino)pyridine-3-carbonitrile
SMILESN#Cc1cc([N+](=O)[O-])cnc1NCc1cccnc1
InChIInChI=1S/C12H9N5O2/c13-5-10-4-11(17(18)19)8-16-12(10)15-7-9-2-1-3-14-6-9/h1-4,6,8H,7H2,(H,15,16)
InChIKeyVXYLMKIHVWYOFD-UHFFFAOYSA-N
MW255.24 g/mol
LogP1.87
Rot. Bonds4

About 5-nitro-2-(pyridin-3-ylmethylamino)pyridine-3-carbonitrile

5-nitro-2-(pyridin-3-ylmethylamino)pyridine-3-carbonitrile (PubChem CID 55021305) has the molecular formula C12H9N5O2 and a molecular weight of 255.24 g/mol. Its IUPAC name is 5-nitro-2-(pyridin-3-ylmethylamino)pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-nitro-2-(pyridin-3-ylmethylamino)pyridine-3-carbonitrile
PubChem CID55021305
Molecular FormulaC12H9N5O2
Molecular Weight255.24 g/mol
Exact Mass255.08
IUPAC Name5-nitro-2-(pyridin-3-ylmethylamino)pyridine-3-carbonitrile
SMILESN#Cc1cc([N+](=O)[O-])cnc1NCc1cccnc1
InChIInChI=1S/C12H9N5O2/c13-5-10-4-11(17(18)19)8-16-12(10)15-7-9-2-1-3-14-6-9/h1-4,6,8H,7H2,(H,15,16)
InChIKeyVXYLMKIHVWYOFD-UHFFFAOYSA-N
XLogP1.87
TPSA104.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.24
LogP ≤ 51.87
H-Bond Donors ≤ 51
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-[(3-chlorophenyl)methylamino]-5-nitropyridine-3-carbonitrile
CID 60678575
2-[(4-cyanophenyl)methylamino]-5-nitropyridine-3-carbonitrile
CID 60964527
2-[(4-chlorophenyl)methylamino]-5-nitropyridine-3-carbonitrile
CID 60678662
2-[(4-hydroxyphenyl)methylamino]-5-nitropyridine-3-carbonitrile
CID 115618350
2-[(6-methoxy-3-pyridinyl)methylamino]-5-nitropyridine-3-carbonitrile
CID 60710968
5-nitro-2-(1,3-thiazol-5-ylmethylamino)pyridine-3-carbonitrile
CID 113428816
5-nitro-2-[(4-pyridin-3-ylphenyl)methylamino]benzonitrile
CID 133332770
5-nitro-2-(propylamino)pyridine-3-carbonitrile
CID 25197726
2-[(2-bromo-5-fluorophenyl)methylamino]-5-nitropyridine-3-carbonitrile
CID 60968029
2-[(5-methyl-1H-pyrazol-4-yl)methylamino]-5-nitropyridine-3-carbonitrile
CID 62099209
N'-(2-chloro-4-nitrophenyl)-N-(pyridin-3-ylmethyl)ethane-1,2-diamine
CID 4717640
2-(2-aminopropylamino)-5-nitropyridine-3-carbonitrile
CID 63732552

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-(pyridin-3-ylmethylamino)pyridine-3-carbonitrile?
The IUPAC name of 5-nitro-2-(pyridin-3-ylmethylamino)pyridine-3-carbonitrile (CID 55021305) is 5-nitro-2-(pyridin-3-ylmethylamino)pyridine-3-carbonitrile.
What is the SMILES notation for 5-nitro-2-(pyridin-3-ylmethylamino)pyridine-3-carbonitrile?
The canonical SMILES for 5-nitro-2-(pyridin-3-ylmethylamino)pyridine-3-carbonitrile is N#Cc1cc([N+](=O)[O-])cnc1NCc1cccnc1.
What is the InChIKey of 5-nitro-2-(pyridin-3-ylmethylamino)pyridine-3-carbonitrile?
The InChIKey is VXYLMKIHVWYOFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N5O2/c13-5-10-4-11(17(18)19)8-16-12(10)15-7-9-2-1-3-14-6-9/h1-4,6,8H,7H2,(H,15,16).
What are the key properties of 5-nitro-2-(pyridin-3-ylmethylamino)pyridine-3-carbonitrile?
5-nitro-2-(pyridin-3-ylmethylamino)pyridine-3-carbonitrile has a molecular weight of 255.24 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-(pyridin-3-ylmethylamino)pyridine-3-carbonitrile is sourced from PubChem (CID 55021305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).