6-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-5-nitropyridine-3-carbonitrile

C11H14N4O4 — CID 107866246

IUPAC6-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-5-nitropyridine-3-carbonitrile
SMILESCCC(CO)(CO)Nc1ncc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C11H14N4O4/c1-2-11(6-16,7-17)14-10-9(15(18)19)3-8(4-12)5-13-10/h3,5,16-17H,2,6-7H2,1H3,(H,13,14)
InChIKeyHOTUNJCTEGGDCJ-UHFFFAOYSA-N
MW266.26 g/mol
LogP0.41
Rot. Bonds6

About 6-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-5-nitropyridine-3-carbonitrile

6-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-5-nitropyridine-3-carbonitrile (PubChem CID 107866246) has the molecular formula C11H14N4O4 and a molecular weight of 266.26 g/mol. Its IUPAC name is 6-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-5-nitropyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-5-nitropyridine-3-carbonitrile
PubChem CID107866246
Molecular FormulaC11H14N4O4
Molecular Weight266.26 g/mol
Exact Mass266.10
IUPAC Name6-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-5-nitropyridine-3-carbonitrile
SMILESCCC(CO)(CO)Nc1ncc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C11H14N4O4/c1-2-11(6-16,7-17)14-10-9(15(18)19)3-8(4-12)5-13-10/h3,5,16-17H,2,6-7H2,1H3,(H,13,14)
InChIKeyHOTUNJCTEGGDCJ-UHFFFAOYSA-N
XLogP0.41
TPSA132.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.26
LogP ≤ 50.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[(4-hydroxy-2-methylbutan-2-yl)amino]-5-nitropyridine-3-carbonitrile
CID 103472091
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
5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2-nitrobenzonitrile
CID 107865834
6-(3-cyclopentylpropylamino)-5-nitropyridine-3-carbonitrile
CID 106013027
2-ethyl-2-[(5-methyl-4-nitro-2-pyridinyl)amino]propane-1,3-diol
CID 107866269
6-(1-methylsulfanylbutan-2-ylamino)-5-nitropyridine-3-carbonitrile
CID 103472069
6-[(4-hydroxy-1-methoxybutan-2-yl)amino]-5-nitropyridine-3-carbonitrile
CID 106158109
6-(cyclobutylmethylamino)-5-nitropyridine-3-carbonitrile
CID 103471221
6-(azepan-3-ylamino)-5-nitropyridine-3-carbonitrile
CID 103472329
2-ethyl-2-[(1-methyl-4-nitropyrazol-3-yl)amino]propane-1,3-diol
CID 107866244

Frequently Asked Questions

What is the IUPAC name of 6-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-5-nitropyridine-3-carbonitrile?
The IUPAC name of 6-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-5-nitropyridine-3-carbonitrile (CID 107866246) is 6-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-5-nitropyridine-3-carbonitrile.
What is the SMILES notation for 6-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-5-nitropyridine-3-carbonitrile?
The canonical SMILES for 6-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-5-nitropyridine-3-carbonitrile is CCC(CO)(CO)Nc1ncc(C#N)cc1[N+](=O)[O-].
What is the InChIKey of 6-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-5-nitropyridine-3-carbonitrile?
The InChIKey is HOTUNJCTEGGDCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O4/c1-2-11(6-16,7-17)14-10-9(15(18)19)3-8(4-12)5-13-10/h3,5,16-17H,2,6-7H2,1H3,(H,13,14).
What are the key properties of 6-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-5-nitropyridine-3-carbonitrile?
6-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-5-nitropyridine-3-carbonitrile has a molecular weight of 266.26 g/mol, XLogP of 0.41, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-5-nitropyridine-3-carbonitrile is sourced from PubChem (CID 107866246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).