2-[(5-hydroxy-4-methylpentyl)amino]-5-nitropyridine-3-carbonitrile

C12H16N4O3 — CID 103858554

IUPAC2-[(5-hydroxy-4-methylpentyl)amino]-5-nitropyridine-3-carbonitrile
SMILESCC(CO)CCCNc1ncc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C12H16N4O3/c1-9(8-17)3-2-4-14-12-10(6-13)5-11(7-15-12)16(18)19/h5,7,9,17H,2-4,8H2,1H3,(H,14,15)
InChIKeyXUYWZPJRUAZZGY-UHFFFAOYSA-N
MW264.28 g/mol
LogP1.68
Rot. Bonds7

About 2-[(5-hydroxy-4-methylpentyl)amino]-5-nitropyridine-3-carbonitrile

2-[(5-hydroxy-4-methylpentyl)amino]-5-nitropyridine-3-carbonitrile (PubChem CID 103858554) has the molecular formula C12H16N4O3 and a molecular weight of 264.28 g/mol. Its IUPAC name is 2-[(5-hydroxy-4-methylpentyl)amino]-5-nitropyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[(5-hydroxy-4-methylpentyl)amino]-5-nitropyridine-3-carbonitrile
PubChem CID103858554
Molecular FormulaC12H16N4O3
Molecular Weight264.28 g/mol
Exact Mass264.12
IUPAC Name2-[(5-hydroxy-4-methylpentyl)amino]-5-nitropyridine-3-carbonitrile
SMILESCC(CO)CCCNc1ncc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C12H16N4O3/c1-9(8-17)3-2-4-14-12-10(6-13)5-11(7-15-12)16(18)19/h5,7,9,17H,2-4,8H2,1H3,(H,14,15)
InChIKeyXUYWZPJRUAZZGY-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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[(5-hydroxy-4-methylpentyl)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

2-(4-hydroxypentylamino)-5-nitropyridine-3-carbonitrile
CID 107269311
2-methyl-5-[(3-methyl-5-nitro-2-pyridinyl)amino]pentan-1-ol
CID 103858510
5-nitro-2-(propylamino)pyridine-3-carbonitrile
CID 25197726
2-(3-methylsulfinylpropylamino)-5-nitropyridine-3-carbonitrile
CID 115620988
2-(5-methylsulfanylpentylamino)-5-nitropyridine-3-carbonitrile
CID 104925608
2-(2-aminopropylamino)-5-nitropyridine-3-carbonitrile
CID 63732552
2-[(3-methyl-2-propan-2-ylbutyl)amino]-5-nitropyridine-3-carbonitrile
CID 102913997
2-(2-methylsulfanylethylamino)-5-nitropyridine-3-carbonitrile
CID 60677777
6-[(5-hydroxy-4-methylpentyl)amino]-5-nitropyridine-3-carboxylic acid
CID 106161886
2-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]-5-nitropyridine-3-carbonitrile
CID 106350790
2-methyl-5-(2-methyl-5-nitroanilino)pentan-1-ol
CID 106158445
2-[(3-cyano-5-nitro-2-pyridinyl)amino]ethyl carbamate
CID 83203409

Frequently Asked Questions

What is the IUPAC name of 2-[(5-hydroxy-4-methylpentyl)amino]-5-nitropyridine-3-carbonitrile?
The IUPAC name of 2-[(5-hydroxy-4-methylpentyl)amino]-5-nitropyridine-3-carbonitrile (CID 103858554) is 2-[(5-hydroxy-4-methylpentyl)amino]-5-nitropyridine-3-carbonitrile.
What is the SMILES notation for 2-[(5-hydroxy-4-methylpentyl)amino]-5-nitropyridine-3-carbonitrile?
The canonical SMILES for 2-[(5-hydroxy-4-methylpentyl)amino]-5-nitropyridine-3-carbonitrile is CC(CO)CCCNc1ncc([N+](=O)[O-])cc1C#N.
What is the InChIKey of 2-[(5-hydroxy-4-methylpentyl)amino]-5-nitropyridine-3-carbonitrile?
The InChIKey is XUYWZPJRUAZZGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3/c1-9(8-17)3-2-4-14-12-10(6-13)5-11(7-15-12)16(18)19/h5,7,9,17H,2-4,8H2,1H3,(H,14,15).
What are the key properties of 2-[(5-hydroxy-4-methylpentyl)amino]-5-nitropyridine-3-carbonitrile?
2-[(5-hydroxy-4-methylpentyl)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 2-[(5-hydroxy-4-methylpentyl)amino]-5-nitropyridine-3-carbonitrile is sourced from PubChem (CID 103858554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).