2-(3-hydroxy-3-methylazetidin-1-yl)-3-nitropyridine-4-carbonitrile

C10H10N4O3 — CID 82813244

IUPAC2-(3-hydroxy-3-methylazetidin-1-yl)-3-nitropyridine-4-carbonitrile
SMILESCC1(O)CN(c2nccc(C#N)c2[N+](=O)[O-])C1
InChIInChI=1S/C10H10N4O3/c1-10(15)5-13(6-10)9-8(14(16)17)7(4-11)2-3-12-9/h2-3,15H,5-6H2,1H3
InChIKeyOIRNRFIQQQRADF-UHFFFAOYSA-N
MW234.21 g/mol
LogP0.43
Rot. Bonds2

About 2-(3-hydroxy-3-methylazetidin-1-yl)-3-nitropyridine-4-carbonitrile

2-(3-hydroxy-3-methylazetidin-1-yl)-3-nitropyridine-4-carbonitrile (PubChem CID 82813244) has the molecular formula C10H10N4O3 and a molecular weight of 234.21 g/mol. Its IUPAC name is 2-(3-hydroxy-3-methylazetidin-1-yl)-3-nitropyridine-4-carbonitrile.

Molecular Properties

Compound Name2-(3-hydroxy-3-methylazetidin-1-yl)-3-nitropyridine-4-carbonitrile
PubChem CID82813244
Molecular FormulaC10H10N4O3
Molecular Weight234.21 g/mol
Exact Mass234.08
IUPAC Name2-(3-hydroxy-3-methylazetidin-1-yl)-3-nitropyridine-4-carbonitrile
SMILESCC1(O)CN(c2nccc(C#N)c2[N+](=O)[O-])C1
InChIInChI=1S/C10H10N4O3/c1-10(15)5-13(6-10)9-8(14(16)17)7(4-11)2-3-12-9/h2-3,15H,5-6H2,1H3
InChIKeyOIRNRFIQQQRADF-UHFFFAOYSA-N
XLogP0.43
TPSA103.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.21
LogP ≤ 50.43
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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Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxy-3-methylazetidin-1-yl)-3-nitropyridine-4-carbonitrile?
The IUPAC name of 2-(3-hydroxy-3-methylazetidin-1-yl)-3-nitropyridine-4-carbonitrile (CID 82813244) is 2-(3-hydroxy-3-methylazetidin-1-yl)-3-nitropyridine-4-carbonitrile.
What is the SMILES notation for 2-(3-hydroxy-3-methylazetidin-1-yl)-3-nitropyridine-4-carbonitrile?
The canonical SMILES for 2-(3-hydroxy-3-methylazetidin-1-yl)-3-nitropyridine-4-carbonitrile is CC1(O)CN(c2nccc(C#N)c2[N+](=O)[O-])C1.
What is the InChIKey of 2-(3-hydroxy-3-methylazetidin-1-yl)-3-nitropyridine-4-carbonitrile?
The InChIKey is OIRNRFIQQQRADF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O3/c1-10(15)5-13(6-10)9-8(14(16)17)7(4-11)2-3-12-9/h2-3,15H,5-6H2,1H3.
What are the key properties of 2-(3-hydroxy-3-methylazetidin-1-yl)-3-nitropyridine-4-carbonitrile?
2-(3-hydroxy-3-methylazetidin-1-yl)-3-nitropyridine-4-carbonitrile has a molecular weight of 234.21 g/mol, XLogP of 0.43, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxy-3-methylazetidin-1-yl)-3-nitropyridine-4-carbonitrile is sourced from PubChem (CID 82813244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).