5-nitro-6-(oxetan-2-ylmethylamino)pyridine-3-carbonitrile

C10H10N4O3 — CID 170428144

IUPAC5-nitro-6-(oxetan-2-ylmethylamino)pyridine-3-carbonitrile
SMILESN#Cc1cnc(NCC2CCO2)c([N+](=O)[O-])c1
InChIInChI=1S/C10H10N4O3/c11-4-7-3-9(14(15)16)10(12-5-7)13-6-8-1-2-17-8/h3,5,8H,1-2,6H2,(H,12,13)
InChIKeyQMOCTHMGQXFUPU-UHFFFAOYSA-N
MW234.21 g/mol
LogP1.06
Rot. Bonds4

About 5-nitro-6-(oxetan-2-ylmethylamino)pyridine-3-carbonitrile

5-nitro-6-(oxetan-2-ylmethylamino)pyridine-3-carbonitrile (PubChem CID 170428144) has the molecular formula C10H10N4O3 and a molecular weight of 234.21 g/mol. Its IUPAC name is 5-nitro-6-(oxetan-2-ylmethylamino)pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-nitro-6-(oxetan-2-ylmethylamino)pyridine-3-carbonitrile
PubChem CID170428144
Molecular FormulaC10H10N4O3
Molecular Weight234.21 g/mol
Exact Mass234.08
IUPAC Name5-nitro-6-(oxetan-2-ylmethylamino)pyridine-3-carbonitrile
SMILESN#Cc1cnc(NCC2CCO2)c([N+](=O)[O-])c1
InChIInChI=1S/C10H10N4O3/c11-4-7-3-9(14(15)16)10(12-5-7)13-6-8-1-2-17-8/h3,5,8H,1-2,6H2,(H,12,13)
InChIKeyQMOCTHMGQXFUPU-UHFFFAOYSA-N
XLogP1.06
TPSA101.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.21
LogP ≤ 51.06
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

6-(1,4-dioxan-2-ylmethylamino)-5-nitropyridine-3-carbonitrile
CID 103471345
6-(cyclobutylmethylamino)-5-nitropyridine-3-carbonitrile
CID 103471221
5-nitro-6-(thian-4-ylmethylamino)pyridine-3-carbonitrile
CID 103472056
6-(morpholin-3-ylmethylamino)-5-nitropyridine-3-carbonitrile
CID 103549150
6-(3-cyclopentylpropylamino)-5-nitropyridine-3-carbonitrile
CID 106013027
6-[(1-cyanocyclopropyl)methylamino]-5-nitropyridine-3-carbonitrile
CID 170427998
6-hydrazinyl-5-nitropyridine-3-carbonitrile
CID 103470111
6-[2-(1-methylpiperidin-4-yl)ethylamino]-5-nitropyridine-3-carbonitrile
CID 103472122
6-[(4,4-dimethylcyclohexyl)amino]-5-nitropyridine-3-carbonitrile
CID 103471718
6-(3-butoxypropylamino)-5-nitropyridine-3-carbonitrile
CID 103472042
6-(1H-imidazol-5-ylmethylamino)-5-nitropyridine-3-carbonitrile
CID 103471795
6-[(2-methylcyclopentyl)amino]-5-nitropyridine-3-carbonitrile
CID 103471641

Frequently Asked Questions

What is the IUPAC name of 5-nitro-6-(oxetan-2-ylmethylamino)pyridine-3-carbonitrile?
The IUPAC name of 5-nitro-6-(oxetan-2-ylmethylamino)pyridine-3-carbonitrile (CID 170428144) is 5-nitro-6-(oxetan-2-ylmethylamino)pyridine-3-carbonitrile.
What is the SMILES notation for 5-nitro-6-(oxetan-2-ylmethylamino)pyridine-3-carbonitrile?
The canonical SMILES for 5-nitro-6-(oxetan-2-ylmethylamino)pyridine-3-carbonitrile is N#Cc1cnc(NCC2CCO2)c([N+](=O)[O-])c1.
What is the InChIKey of 5-nitro-6-(oxetan-2-ylmethylamino)pyridine-3-carbonitrile?
The InChIKey is QMOCTHMGQXFUPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O3/c11-4-7-3-9(14(15)16)10(12-5-7)13-6-8-1-2-17-8/h3,5,8H,1-2,6H2,(H,12,13).
What are the key properties of 5-nitro-6-(oxetan-2-ylmethylamino)pyridine-3-carbonitrile?
5-nitro-6-(oxetan-2-ylmethylamino)pyridine-3-carbonitrile has a molecular weight of 234.21 g/mol, XLogP of 1.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-6-(oxetan-2-ylmethylamino)pyridine-3-carbonitrile is sourced from PubChem (CID 170428144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).