2-[(2-hydroxy-2,4-dimethylpentyl)amino]-3-nitropyridine-4-carbonitrile

C13H18N4O3 — CID 82813746

IUPAC2-[(2-hydroxy-2,4-dimethylpentyl)amino]-3-nitropyridine-4-carbonitrile
SMILESCC(C)CC(C)(O)CNc1nccc(C#N)c1[N+](=O)[O-]
InChIInChI=1S/C13H18N4O3/c1-9(2)6-13(3,18)8-16-12-11(17(19)20)10(7-14)4-5-15-12/h4-5,9,18H,6,8H2,1-3H3,(H,15,16)
InChIKeyNYQZCCKRFZRFIP-UHFFFAOYSA-N
MW278.31 g/mol
LogP2.07
Rot. Bonds6

About 2-[(2-hydroxy-2,4-dimethylpentyl)amino]-3-nitropyridine-4-carbonitrile

2-[(2-hydroxy-2,4-dimethylpentyl)amino]-3-nitropyridine-4-carbonitrile (PubChem CID 82813746) has the molecular formula C13H18N4O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is 2-[(2-hydroxy-2,4-dimethylpentyl)amino]-3-nitropyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[(2-hydroxy-2,4-dimethylpentyl)amino]-3-nitropyridine-4-carbonitrile
PubChem CID82813746
Molecular FormulaC13H18N4O3
Molecular Weight278.31 g/mol
Exact Mass278.14
IUPAC Name2-[(2-hydroxy-2,4-dimethylpentyl)amino]-3-nitropyridine-4-carbonitrile
SMILESCC(C)CC(C)(O)CNc1nccc(C#N)c1[N+](=O)[O-]
InChIInChI=1S/C13H18N4O3/c1-9(2)6-13(3,18)8-16-12-11(17(19)20)10(7-14)4-5-15-12/h4-5,9,18H,6,8H2,1-3H3,(H,15,16)
InChIKeyNYQZCCKRFZRFIP-UHFFFAOYSA-N
XLogP2.07
TPSA112.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 52.07
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'}

Analyze 2-[(2-hydroxy-2,4-dimethylpentyl)amino]-3-nitropyridine-4-carbonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(2-hydroxy-2,4-dimethylpentyl)amino]-3-nitropyridine-4-carbonitrile?
The IUPAC name of 2-[(2-hydroxy-2,4-dimethylpentyl)amino]-3-nitropyridine-4-carbonitrile (CID 82813746) is 2-[(2-hydroxy-2,4-dimethylpentyl)amino]-3-nitropyridine-4-carbonitrile.
What is the SMILES notation for 2-[(2-hydroxy-2,4-dimethylpentyl)amino]-3-nitropyridine-4-carbonitrile?
The canonical SMILES for 2-[(2-hydroxy-2,4-dimethylpentyl)amino]-3-nitropyridine-4-carbonitrile is CC(C)CC(C)(O)CNc1nccc(C#N)c1[N+](=O)[O-].
What is the InChIKey of 2-[(2-hydroxy-2,4-dimethylpentyl)amino]-3-nitropyridine-4-carbonitrile?
The InChIKey is NYQZCCKRFZRFIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3/c1-9(2)6-13(3,18)8-16-12-11(17(19)20)10(7-14)4-5-15-12/h4-5,9,18H,6,8H2,1-3H3,(H,15,16).
What are the key properties of 2-[(2-hydroxy-2,4-dimethylpentyl)amino]-3-nitropyridine-4-carbonitrile?
2-[(2-hydroxy-2,4-dimethylpentyl)amino]-3-nitropyridine-4-carbonitrile has a molecular weight of 278.31 g/mol, XLogP of 2.07, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-hydroxy-2,4-dimethylpentyl)amino]-3-nitropyridine-4-carbonitrile is sourced from PubChem (CID 82813746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).