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'}

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Related Compounds

2-[(2-methoxy-2-methylpropyl)amino]-3-nitropyridine-4-carbonitrile
CID 113257425
2-[(2,2-difluoro-3-hydroxypropyl)amino]-3-nitropyridine-4-carbonitrile
CID 104858403
2-[(2-hydroxy-2,4-dimethylpentyl)amino]-3-nitropyridine-4-carbonitrile
CID 82813746
2-[(2-methyl-2-thiophen-2-ylpropyl)amino]-3-nitropyridine-4-carbonitrile
CID 80712424
2-[(3-methyl-2-propan-2-ylbutyl)amino]-3-nitropyridine-4-carbonitrile
CID 102914019
2-(cyclopropylmethylamino)-3-nitropyridine-4-carbonitrile
CID 80718010
2-[2-(2-methylphenyl)ethylamino]-3-nitropyridine-4-carbonitrile
CID 80711333
3-nitro-2-(pent-4-ynylamino)pyridine-4-carbonitrile
CID 113257427
2-[(1-aminocyclobutyl)methylamino]-3-nitropyridine-4-carbonitrile
CID 103354068
2-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]-3-nitropyridine-4-carbonitrile
CID 82794892
2-[(4-cyano-3-nitro-2-pyridinyl)amino]-2-methylpropanamide
CID 82813128
N-[3-[(4-cyano-3-nitro-2-pyridinyl)amino]propyl]methanesulfonamide
CID 103764562

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).