2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-3-nitropyridine-4-carbonitrile

C13H19N5O2 — CID 80718459

IUPAC2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-3-nitropyridine-4-carbonitrile
SMILESCN(C)CC(C)(C)CNc1nccc(C#N)c1[N+](=O)[O-]
InChIInChI=1S/C13H19N5O2/c1-13(2,9-17(3)4)8-16-12-11(18(19)20)10(7-14)5-6-15-12/h5-6H,8-9H2,1-4H3,(H,15,16)
InChIKeyQLCMYGFMVBIKST-UHFFFAOYSA-N
MW277.33 g/mol
LogP1.86
Rot. Bonds6

About 2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-3-nitropyridine-4-carbonitrile

2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-3-nitropyridine-4-carbonitrile (PubChem CID 80718459) has the molecular formula C13H19N5O2 and a molecular weight of 277.33 g/mol. Its IUPAC name is 2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-3-nitropyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-3-nitropyridine-4-carbonitrile
PubChem CID80718459
Molecular FormulaC13H19N5O2
Molecular Weight277.33 g/mol
Exact Mass277.15
IUPAC Name2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-3-nitropyridine-4-carbonitrile
SMILESCN(C)CC(C)(C)CNc1nccc(C#N)c1[N+](=O)[O-]
InChIInChI=1S/C13H19N5O2/c1-13(2,9-17(3)4)8-16-12-11(18(19)20)10(7-14)5-6-15-12/h5-6H,8-9H2,1-4H3,(H,15,16)
InChIKeyQLCMYGFMVBIKST-UHFFFAOYSA-N
XLogP1.86
TPSA95.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.33
LogP ≤ 51.86
H-Bond Donors ≤ 51
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-[[3-(dimethylamino)-2,2-dimethylpropyl]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-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-3-nitropyridine-4-carbonitrile?
The IUPAC name of 2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-3-nitropyridine-4-carbonitrile (CID 80718459) is 2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-3-nitropyridine-4-carbonitrile.
What is the SMILES notation for 2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-3-nitropyridine-4-carbonitrile?
The canonical SMILES for 2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-3-nitropyridine-4-carbonitrile is CN(C)CC(C)(C)CNc1nccc(C#N)c1[N+](=O)[O-].
What is the InChIKey of 2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-3-nitropyridine-4-carbonitrile?
The InChIKey is QLCMYGFMVBIKST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O2/c1-13(2,9-17(3)4)8-16-12-11(18(19)20)10(7-14)5-6-15-12/h5-6H,8-9H2,1-4H3,(H,15,16).
What are the key properties of 2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-3-nitropyridine-4-carbonitrile?
2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-3-nitropyridine-4-carbonitrile has a molecular weight of 277.33 g/mol, XLogP of 1.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-3-nitropyridine-4-carbonitrile is sourced from PubChem (CID 80718459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).