6-[(4-hydroxy-2-methylbutan-2-yl)amino]-5-nitropyridine-3-carbonitrile

C11H14N4O3 — CID 103472091

IUPAC6-[(4-hydroxy-2-methylbutan-2-yl)amino]-5-nitropyridine-3-carbonitrile
SMILESCC(C)(CCO)Nc1ncc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C11H14N4O3/c1-11(2,3-4-16)14-10-9(15(17)18)5-8(6-12)7-13-10/h5,7,16H,3-4H2,1-2H3,(H,13,14)
InChIKeyYKRRQWGUDAPKDN-UHFFFAOYSA-N
MW250.26 g/mol
LogP1.43
Rot. Bonds5

About 6-[(4-hydroxy-2-methylbutan-2-yl)amino]-5-nitropyridine-3-carbonitrile

6-[(4-hydroxy-2-methylbutan-2-yl)amino]-5-nitropyridine-3-carbonitrile (PubChem CID 103472091) has the molecular formula C11H14N4O3 and a molecular weight of 250.26 g/mol. Its IUPAC name is 6-[(4-hydroxy-2-methylbutan-2-yl)amino]-5-nitropyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[(4-hydroxy-2-methylbutan-2-yl)amino]-5-nitropyridine-3-carbonitrile
PubChem CID103472091
Molecular FormulaC11H14N4O3
Molecular Weight250.26 g/mol
Exact Mass250.11
IUPAC Name6-[(4-hydroxy-2-methylbutan-2-yl)amino]-5-nitropyridine-3-carbonitrile
SMILESCC(C)(CCO)Nc1ncc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C11H14N4O3/c1-11(2,3-4-16)14-10-9(15(17)18)5-8(6-12)7-13-10/h5,7,16H,3-4H2,1-2H3,(H,13,14)
InChIKeyYKRRQWGUDAPKDN-UHFFFAOYSA-N
XLogP1.43
TPSA112.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.26
LogP ≤ 51.43
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

6-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-5-nitropyridine-3-carbonitrile
CID 107866246
3-[(5-cyano-3-nitro-2-pyridinyl)amino]-2,2,3-trimethylbutanoic acid
CID 103469988
6-[(2-ethyl-4-hydroxybutyl)amino]-5-nitropyridine-3-carbonitrile
CID 103471860
6-hydrazinyl-5-nitropyridine-3-carbonitrile
CID 103470111
6-[(4-hydroxy-1-methoxybutan-2-yl)amino]-5-nitropyridine-3-carbonitrile
CID 106158109
3-methyl-3-[[2-(methylamino)-5-nitropyrimidin-4-yl]amino]butan-1-ol
CID 114045405
6-[2-(2-methylprop-2-enoxy)ethylamino]-5-nitropyridine-3-carbonitrile
CID 103472118
6-[(1-cyanocyclopropyl)methylamino]-5-nitropyridine-3-carbonitrile
CID 170427998
6-(cyclobutylmethylamino)-5-nitropyridine-3-carbonitrile
CID 103471221
6-[(5-cyano-3-nitro-2-pyridinyl)amino]-4-methylhexanoic acid
CID 103469962
6-(2-hydroxyethylsulfanyl)-5-nitropyridine-3-carbonitrile
CID 103472158
3-methyl-3-[(1-methyl-4-nitropyrazol-3-yl)amino]butan-1-ol
CID 103080149

Frequently Asked Questions

What is the IUPAC name of 6-[(4-hydroxy-2-methylbutan-2-yl)amino]-5-nitropyridine-3-carbonitrile?
The IUPAC name of 6-[(4-hydroxy-2-methylbutan-2-yl)amino]-5-nitropyridine-3-carbonitrile (CID 103472091) is 6-[(4-hydroxy-2-methylbutan-2-yl)amino]-5-nitropyridine-3-carbonitrile.
What is the SMILES notation for 6-[(4-hydroxy-2-methylbutan-2-yl)amino]-5-nitropyridine-3-carbonitrile?
The canonical SMILES for 6-[(4-hydroxy-2-methylbutan-2-yl)amino]-5-nitropyridine-3-carbonitrile is CC(C)(CCO)Nc1ncc(C#N)cc1[N+](=O)[O-].
What is the InChIKey of 6-[(4-hydroxy-2-methylbutan-2-yl)amino]-5-nitropyridine-3-carbonitrile?
The InChIKey is YKRRQWGUDAPKDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O3/c1-11(2,3-4-16)14-10-9(15(17)18)5-8(6-12)7-13-10/h5,7,16H,3-4H2,1-2H3,(H,13,14).
What are the key properties of 6-[(4-hydroxy-2-methylbutan-2-yl)amino]-5-nitropyridine-3-carbonitrile?
6-[(4-hydroxy-2-methylbutan-2-yl)amino]-5-nitropyridine-3-carbonitrile has a molecular weight of 250.26 g/mol, XLogP of 1.43, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-hydroxy-2-methylbutan-2-yl)amino]-5-nitropyridine-3-carbonitrile is sourced from PubChem (CID 103472091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).