6-[(4-hydroxy-1-methoxybutan-2-yl)amino]-5-nitropyridine-3-carbonitrile

C11H14N4O4 — CID 106158109

IUPAC6-[(4-hydroxy-1-methoxybutan-2-yl)amino]-5-nitropyridine-3-carbonitrile
SMILESCOCC(CCO)Nc1ncc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C11H14N4O4/c1-19-7-9(2-3-16)14-11-10(15(17)18)4-8(5-12)6-13-11/h4,6,9,16H,2-3,7H2,1H3,(H,13,14)
InChIKeyOJHOJKDJDCOWHD-UHFFFAOYSA-N
MW266.26 g/mol
LogP0.67
Rot. Bonds7

About 6-[(4-hydroxy-1-methoxybutan-2-yl)amino]-5-nitropyridine-3-carbonitrile

6-[(4-hydroxy-1-methoxybutan-2-yl)amino]-5-nitropyridine-3-carbonitrile (PubChem CID 106158109) has the molecular formula C11H14N4O4 and a molecular weight of 266.26 g/mol. Its IUPAC name is 6-[(4-hydroxy-1-methoxybutan-2-yl)amino]-5-nitropyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[(4-hydroxy-1-methoxybutan-2-yl)amino]-5-nitropyridine-3-carbonitrile
PubChem CID106158109
Molecular FormulaC11H14N4O4
Molecular Weight266.26 g/mol
Exact Mass266.10
IUPAC Name6-[(4-hydroxy-1-methoxybutan-2-yl)amino]-5-nitropyridine-3-carbonitrile
SMILESCOCC(CCO)Nc1ncc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C11H14N4O4/c1-19-7-9(2-3-16)14-11-10(15(17)18)4-8(5-12)6-13-11/h4,6,9,16H,2-3,7H2,1H3,(H,13,14)
InChIKeyOJHOJKDJDCOWHD-UHFFFAOYSA-N
XLogP0.67
TPSA121.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.26
LogP ≤ 50.67
H-Bond Donors ≤ 52
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'}

Analyze 6-[(4-hydroxy-1-methoxybutan-2-yl)amino]-5-nitropyridine-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(1-methylsulfanylbutan-2-ylamino)-5-nitropyridine-3-carbonitrile
CID 103472069
6-[(2-ethyl-4-hydroxybutyl)amino]-5-nitropyridine-3-carbonitrile
CID 103471860
6-[(4-hydroxy-2-methylbutan-2-yl)amino]-5-nitropyridine-3-carbonitrile
CID 103472091
6-[2-(2-methylpropoxy)ethylamino]-5-nitropyridine-3-carbonitrile
CID 103472107
3-[(6-chloro-5-nitropyrimidin-4-yl)amino]-4-methoxybutan-1-ol
CID 106162487
3-[(6-chloro-3-nitro-2-pyridinyl)amino]-4-methoxybutan-1-ol
CID 106162464
4-methoxy-3-[(6-methoxy-3-nitro-2-pyridinyl)amino]butan-1-ol
CID 106157692
3-[(5-chloro-3-nitro-2-pyridinyl)amino]pentan-1-ol
CID 115747035
6-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-5-nitropyridine-3-carbonitrile
CID 107866246
6-hydrazinyl-5-nitropyridine-3-carbonitrile
CID 103470111
2-(1-hydroxypentan-3-ylamino)-5-nitropyridine-3-carbonitrile
CID 113240568
6-[2-(2-methylprop-2-enoxy)ethylamino]-5-nitropyridine-3-carbonitrile
CID 103472118

Frequently Asked Questions

What is the IUPAC name of 6-[(4-hydroxy-1-methoxybutan-2-yl)amino]-5-nitropyridine-3-carbonitrile?
The IUPAC name of 6-[(4-hydroxy-1-methoxybutan-2-yl)amino]-5-nitropyridine-3-carbonitrile (CID 106158109) is 6-[(4-hydroxy-1-methoxybutan-2-yl)amino]-5-nitropyridine-3-carbonitrile.
What is the SMILES notation for 6-[(4-hydroxy-1-methoxybutan-2-yl)amino]-5-nitropyridine-3-carbonitrile?
The canonical SMILES for 6-[(4-hydroxy-1-methoxybutan-2-yl)amino]-5-nitropyridine-3-carbonitrile is COCC(CCO)Nc1ncc(C#N)cc1[N+](=O)[O-].
What is the InChIKey of 6-[(4-hydroxy-1-methoxybutan-2-yl)amino]-5-nitropyridine-3-carbonitrile?
The InChIKey is OJHOJKDJDCOWHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O4/c1-19-7-9(2-3-16)14-11-10(15(17)18)4-8(5-12)6-13-11/h4,6,9,16H,2-3,7H2,1H3,(H,13,14).
What are the key properties of 6-[(4-hydroxy-1-methoxybutan-2-yl)amino]-5-nitropyridine-3-carbonitrile?
6-[(4-hydroxy-1-methoxybutan-2-yl)amino]-5-nitropyridine-3-carbonitrile has a molecular weight of 266.26 g/mol, XLogP of 0.67, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-hydroxy-1-methoxybutan-2-yl)amino]-5-nitropyridine-3-carbonitrile is sourced from PubChem (CID 106158109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).