6-[(2-ethyl-4-hydroxybutyl)amino]-5-nitropyridine-3-carbonitrile

C12H16N4O3 — CID 103471860

IUPAC6-[(2-ethyl-4-hydroxybutyl)amino]-5-nitropyridine-3-carbonitrile
SMILESCCC(CCO)CNc1ncc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16N4O3/c1-2-9(3-4-17)7-14-12-11(16(18)19)5-10(6-13)8-15-12/h5,8-9,17H,2-4,7H2,1H3,(H,14,15)
InChIKeyHLJQGTCISIBKKB-UHFFFAOYSA-N
MW264.28 g/mol
LogP1.68
Rot. Bonds7

About 6-[(2-ethyl-4-hydroxybutyl)amino]-5-nitropyridine-3-carbonitrile

6-[(2-ethyl-4-hydroxybutyl)amino]-5-nitropyridine-3-carbonitrile (PubChem CID 103471860) has the molecular formula C12H16N4O3 and a molecular weight of 264.28 g/mol. Its IUPAC name is 6-[(2-ethyl-4-hydroxybutyl)amino]-5-nitropyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[(2-ethyl-4-hydroxybutyl)amino]-5-nitropyridine-3-carbonitrile
PubChem CID103471860
Molecular FormulaC12H16N4O3
Molecular Weight264.28 g/mol
Exact Mass264.12
IUPAC Name6-[(2-ethyl-4-hydroxybutyl)amino]-5-nitropyridine-3-carbonitrile
SMILESCCC(CCO)CNc1ncc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16N4O3/c1-2-9(3-4-17)7-14-12-11(16(18)19)5-10(6-13)8-15-12/h5,8-9,17H,2-4,7H2,1H3,(H,14,15)
InChIKeyHLJQGTCISIBKKB-UHFFFAOYSA-N
XLogP1.68
TPSA112.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.68
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

3-[(2-ethyl-4-hydroxybutyl)amino]-4-nitrobenzonitrile
CID 104713774
6-[(4-hydroxy-2-methylbutan-2-yl)amino]-5-nitropyridine-3-carbonitrile
CID 103472091
6-[(4-hydroxy-1-methoxybutan-2-yl)amino]-5-nitropyridine-3-carbonitrile
CID 106158109
6-[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]-5-nitropyridine-3-carbonitrile
CID 103471625
6-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-5-nitropyridine-3-carbonitrile
CID 107866246
6-(1-methylsulfanylbutan-2-ylamino)-5-nitropyridine-3-carbonitrile
CID 103472069
6-[(5-cyano-3-nitro-2-pyridinyl)amino]-4-methylhexanoic acid
CID 103469962
6-hydrazinyl-5-nitropyridine-3-carbonitrile
CID 103470111
6-[2-(2-methylpropoxy)ethylamino]-5-nitropyridine-3-carbonitrile
CID 103472107
6-(3-butoxypropylamino)-5-nitropyridine-3-carbonitrile
CID 103472042
6-[1-(1H-imidazol-2-yl)propylamino]-5-nitropyridine-3-carbonitrile
CID 103472083
3-[[(6-methyl-3-nitro-2-pyridinyl)amino]methyl]pentan-1-ol
CID 81138189

Frequently Asked Questions

What is the IUPAC name of 6-[(2-ethyl-4-hydroxybutyl)amino]-5-nitropyridine-3-carbonitrile?
The IUPAC name of 6-[(2-ethyl-4-hydroxybutyl)amino]-5-nitropyridine-3-carbonitrile (CID 103471860) is 6-[(2-ethyl-4-hydroxybutyl)amino]-5-nitropyridine-3-carbonitrile.
What is the SMILES notation for 6-[(2-ethyl-4-hydroxybutyl)amino]-5-nitropyridine-3-carbonitrile?
The canonical SMILES for 6-[(2-ethyl-4-hydroxybutyl)amino]-5-nitropyridine-3-carbonitrile is CCC(CCO)CNc1ncc(C#N)cc1[N+](=O)[O-].
What is the InChIKey of 6-[(2-ethyl-4-hydroxybutyl)amino]-5-nitropyridine-3-carbonitrile?
The InChIKey is HLJQGTCISIBKKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3/c1-2-9(3-4-17)7-14-12-11(16(18)19)5-10(6-13)8-15-12/h5,8-9,17H,2-4,7H2,1H3,(H,14,15).
What are the key properties of 6-[(2-ethyl-4-hydroxybutyl)amino]-5-nitropyridine-3-carbonitrile?
6-[(2-ethyl-4-hydroxybutyl)amino]-5-nitropyridine-3-carbonitrile has a molecular weight of 264.28 g/mol, XLogP of 1.68, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-ethyl-4-hydroxybutyl)amino]-5-nitropyridine-3-carbonitrile is sourced from PubChem (CID 103471860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).