2-(1-hydroxypropan-2-ylamino)-3-nitropyridine-4-carbonitrile

C9H10N4O3 — CID 82813436

IUPAC2-(1-hydroxypropan-2-ylamino)-3-nitropyridine-4-carbonitrile
SMILESCC(CO)Nc1nccc(C#N)c1[N+](=O)[O-]
InChIInChI=1S/C9H10N4O3/c1-6(5-14)12-9-8(13(15)16)7(4-10)2-3-11-9/h2-3,6,14H,5H2,1H3,(H,11,12)
InChIKeyJAWHILUGCWPQNR-UHFFFAOYSA-N
MW222.20 g/mol
LogP0.65
Rot. Bonds4

About 2-(1-hydroxypropan-2-ylamino)-3-nitropyridine-4-carbonitrile

2-(1-hydroxypropan-2-ylamino)-3-nitropyridine-4-carbonitrile (PubChem CID 82813436) has the molecular formula C9H10N4O3 and a molecular weight of 222.20 g/mol. Its IUPAC name is 2-(1-hydroxypropan-2-ylamino)-3-nitropyridine-4-carbonitrile.

Molecular Properties

Compound Name2-(1-hydroxypropan-2-ylamino)-3-nitropyridine-4-carbonitrile
PubChem CID82813436
Molecular FormulaC9H10N4O3
Molecular Weight222.20 g/mol
Exact Mass222.08
IUPAC Name2-(1-hydroxypropan-2-ylamino)-3-nitropyridine-4-carbonitrile
SMILESCC(CO)Nc1nccc(C#N)c1[N+](=O)[O-]
InChIInChI=1S/C9H10N4O3/c1-6(5-14)12-9-8(13(15)16)7(4-10)2-3-11-9/h2-3,6,14H,5H2,1H3,(H,11,12)
InChIKeyJAWHILUGCWPQNR-UHFFFAOYSA-N
XLogP0.65
TPSA112.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.20
LogP ≤ 50.65
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-[(1-amino-3-methylbutan-2-yl)amino]-3-nitropyridine-4-carbonitrile
CID 82812615
2-(1-aminobutan-2-ylamino)-3-nitropyridine-4-carbonitrile
CID 82814100
2-[[(2R)-1-(3-methoxyphenyl)propan-2-yl]amino]-3-nitropyridine-4-carbonitrile
CID 97226167
2-[(3-methyl-2-propan-2-ylbutyl)amino]-3-nitropyridine-4-carbonitrile
CID 102914019
2-[1-(4-aminophenyl)ethylamino]-3-nitropyridine-4-carbonitrile
CID 116650598
2-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]-3-nitropyridine-4-carbonitrile
CID 82794892
2-[(4-cyano-3-nitro-2-pyridinyl)amino]-N-(2-methylpropyl)acetamide
CID 115697028
2-[(2-hydroxy-2,4-dimethylpentyl)amino]-3-nitropyridine-4-carbonitrile
CID 82813746
2-[1-(5-methylthiophen-2-yl)ethylamino]-3-nitropyridine-4-carbonitrile
CID 75426709
2-(1-hydroxypropan-2-ylsulfanyl)-3-nitropyridine-4-carbonitrile
CID 115697099
3-[(4-cyano-3-nitro-2-pyridinyl)amino]-2-hydroxypropanamide
CID 106170893
3-[(4-cyano-3-nitro-2-pyridinyl)amino]-N-propan-2-ylpropanamide
CID 115697003

Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxypropan-2-ylamino)-3-nitropyridine-4-carbonitrile?
The IUPAC name of 2-(1-hydroxypropan-2-ylamino)-3-nitropyridine-4-carbonitrile (CID 82813436) is 2-(1-hydroxypropan-2-ylamino)-3-nitropyridine-4-carbonitrile.
What is the SMILES notation for 2-(1-hydroxypropan-2-ylamino)-3-nitropyridine-4-carbonitrile?
The canonical SMILES for 2-(1-hydroxypropan-2-ylamino)-3-nitropyridine-4-carbonitrile is CC(CO)Nc1nccc(C#N)c1[N+](=O)[O-].
What is the InChIKey of 2-(1-hydroxypropan-2-ylamino)-3-nitropyridine-4-carbonitrile?
The InChIKey is JAWHILUGCWPQNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O3/c1-6(5-14)12-9-8(13(15)16)7(4-10)2-3-11-9/h2-3,6,14H,5H2,1H3,(H,11,12).
What are the key properties of 2-(1-hydroxypropan-2-ylamino)-3-nitropyridine-4-carbonitrile?
2-(1-hydroxypropan-2-ylamino)-3-nitropyridine-4-carbonitrile has a molecular weight of 222.20 g/mol, XLogP of 0.65, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxypropan-2-ylamino)-3-nitropyridine-4-carbonitrile is sourced from PubChem (CID 82813436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).