2-[4-(dimethylamino)butan-2-ylamino]-5-nitropyridine-3-carbonitrile

C12H17N5O2 — CID 55037209

IUPAC2-[4-(dimethylamino)butan-2-ylamino]-5-nitropyridine-3-carbonitrile
SMILESCC(CCN(C)C)Nc1ncc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C12H17N5O2/c1-9(4-5-16(2)3)15-12-10(7-13)6-11(8-14-12)17(18)19/h6,8-9H,4-5H2,1-3H3,(H,14,15)
InChIKeyQTDWZZKNYVKKJP-UHFFFAOYSA-N
MW263.30 g/mol
LogP1.61
Rot. Bonds6

About 2-[4-(dimethylamino)butan-2-ylamino]-5-nitropyridine-3-carbonitrile

2-[4-(dimethylamino)butan-2-ylamino]-5-nitropyridine-3-carbonitrile (PubChem CID 55037209) has the molecular formula C12H17N5O2 and a molecular weight of 263.30 g/mol. Its IUPAC name is 2-[4-(dimethylamino)butan-2-ylamino]-5-nitropyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[4-(dimethylamino)butan-2-ylamino]-5-nitropyridine-3-carbonitrile
PubChem CID55037209
Molecular FormulaC12H17N5O2
Molecular Weight263.30 g/mol
Exact Mass263.14
IUPAC Name2-[4-(dimethylamino)butan-2-ylamino]-5-nitropyridine-3-carbonitrile
SMILESCC(CCN(C)C)Nc1ncc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C12H17N5O2/c1-9(4-5-16(2)3)15-12-10(7-13)6-11(8-14-12)17(18)19/h6,8-9H,4-5H2,1-3H3,(H,14,15)
InChIKeyQTDWZZKNYVKKJP-UHFFFAOYSA-N
XLogP1.61
TPSA95.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 51.61
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-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]-5-nitropyridine-3-carbonitrile
CID 62099704
5-nitro-2-(pentan-3-ylamino)pyridine-3-carbonitrile
CID 60678708
2-(1-hydroxypentan-3-ylamino)-5-nitropyridine-3-carbonitrile
CID 113240568
2-(hex-5-yn-3-ylamino)-5-nitropyridine-3-carbonitrile
CID 115657892
1-N,1-N-dimethyl-3-N-(2-methyl-5-nitrophenyl)butane-1,3-diamine
CID 62589216
2-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]-5-nitropyridine-3-carbonitrile
CID 106350790
2-(2-aminopropylamino)-5-nitropyridine-3-carbonitrile
CID 63732552
2-[(3-methyl-2-propan-2-ylbutyl)amino]-5-nitropyridine-3-carbonitrile
CID 102913997
2-(4-hydroxypentylamino)-5-nitropyridine-3-carbonitrile
CID 107269311
5-nitro-2-[1-(1,3-thiazol-2-yl)ethylamino]pyridine-3-carbonitrile
CID 63611914
2-[(5-hydroxy-4-methylpentyl)amino]-5-nitropyridine-3-carbonitrile
CID 103858554
2-[1-(2-methylphenyl)ethylamino]-5-nitropyridine-3-carbonitrile
CID 60704178

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)butan-2-ylamino]-5-nitropyridine-3-carbonitrile?
The IUPAC name of 2-[4-(dimethylamino)butan-2-ylamino]-5-nitropyridine-3-carbonitrile (CID 55037209) is 2-[4-(dimethylamino)butan-2-ylamino]-5-nitropyridine-3-carbonitrile.
What is the SMILES notation for 2-[4-(dimethylamino)butan-2-ylamino]-5-nitropyridine-3-carbonitrile?
The canonical SMILES for 2-[4-(dimethylamino)butan-2-ylamino]-5-nitropyridine-3-carbonitrile is CC(CCN(C)C)Nc1ncc([N+](=O)[O-])cc1C#N.
What is the InChIKey of 2-[4-(dimethylamino)butan-2-ylamino]-5-nitropyridine-3-carbonitrile?
The InChIKey is QTDWZZKNYVKKJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O2/c1-9(4-5-16(2)3)15-12-10(7-13)6-11(8-14-12)17(18)19/h6,8-9H,4-5H2,1-3H3,(H,14,15).
What are the key properties of 2-[4-(dimethylamino)butan-2-ylamino]-5-nitropyridine-3-carbonitrile?
2-[4-(dimethylamino)butan-2-ylamino]-5-nitropyridine-3-carbonitrile has a molecular weight of 263.30 g/mol, XLogP of 1.61, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)butan-2-ylamino]-5-nitropyridine-3-carbonitrile is sourced from PubChem (CID 55037209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).