6-[(2-amino-2-ethylbutyl)amino]-3-nitropyridine-2-carbonitrile

C12H17N5O2 — CID 103472571

IUPAC6-[(2-amino-2-ethylbutyl)amino]-3-nitropyridine-2-carbonitrile
SMILESCCC(N)(CC)CNc1ccc([N+](=O)[O-])c(C#N)n1
InChIInChI=1S/C12H17N5O2/c1-3-12(14,4-2)8-15-11-6-5-10(17(18)19)9(7-13)16-11/h5-6H,3-4,8,14H2,1-2H3,(H,15,16)
InChIKeyVLBIBBJICPFPCA-UHFFFAOYSA-N
MW263.30 g/mol
LogP1.79
Rot. Bonds6

About 6-[(2-amino-2-ethylbutyl)amino]-3-nitropyridine-2-carbonitrile

6-[(2-amino-2-ethylbutyl)amino]-3-nitropyridine-2-carbonitrile (PubChem CID 103472571) has the molecular formula C12H17N5O2 and a molecular weight of 263.30 g/mol. Its IUPAC name is 6-[(2-amino-2-ethylbutyl)amino]-3-nitropyridine-2-carbonitrile.

Molecular Properties

Compound Name6-[(2-amino-2-ethylbutyl)amino]-3-nitropyridine-2-carbonitrile
PubChem CID103472571
Molecular FormulaC12H17N5O2
Molecular Weight263.30 g/mol
Exact Mass263.14
IUPAC Name6-[(2-amino-2-ethylbutyl)amino]-3-nitropyridine-2-carbonitrile
SMILESCCC(N)(CC)CNc1ccc([N+](=O)[O-])c(C#N)n1
InChIInChI=1S/C12H17N5O2/c1-3-12(14,4-2)8-15-11-6-5-10(17(18)19)9(7-13)16-11/h5-6H,3-4,8,14H2,1-2H3,(H,15,16)
InChIKeyVLBIBBJICPFPCA-UHFFFAOYSA-N
XLogP1.79
TPSA117.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 51.79
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'}

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Related Compounds

6-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-3-nitropyridine-2-carbonitrile
CID 103578070
6-[(4-aminophenyl)methylamino]-3-nitropyridine-2-carbonitrile
CID 103472658
6-[(4-ethylcyclohexyl)methylamino]-3-nitropyridine-2-carbonitrile
CID 103471316
6-(3,3-dimethylbutan-2-ylamino)-3-nitropyridine-2-carbonitrile
CID 103472001
2-[(6-cyano-5-nitro-2-pyridinyl)amino]-N-propylacetamide
CID 103471269
3-[(6-cyano-5-nitro-2-pyridinyl)amino]-2-hydroxypropanamide
CID 106170824
6-[(1-hydroxycyclohexyl)methylamino]-3-nitropyridine-2-carbonitrile
CID 103471774
6-[2-[cyclopropyl(ethyl)amino]ethylamino]-3-nitropyridine-2-carbonitrile
CID 103578006
6-[(3-methyl-1,2-oxazol-5-yl)methylamino]-3-nitropyridine-2-carbonitrile
CID 103471532
3-nitro-6-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]pyridine-2-carbonitrile
CID 106382248
3-nitro-6-[(4-propylcyclohexyl)amino]pyridine-2-carbonitrile
CID 103471477
3-nitro-6-[3-(2-oxopyrrolidin-1-yl)propylamino]pyridine-2-carbonitrile
CID 133499948

Frequently Asked Questions

What is the IUPAC name of 6-[(2-amino-2-ethylbutyl)amino]-3-nitropyridine-2-carbonitrile?
The IUPAC name of 6-[(2-amino-2-ethylbutyl)amino]-3-nitropyridine-2-carbonitrile (CID 103472571) is 6-[(2-amino-2-ethylbutyl)amino]-3-nitropyridine-2-carbonitrile.
What is the SMILES notation for 6-[(2-amino-2-ethylbutyl)amino]-3-nitropyridine-2-carbonitrile?
The canonical SMILES for 6-[(2-amino-2-ethylbutyl)amino]-3-nitropyridine-2-carbonitrile is CCC(N)(CC)CNc1ccc([N+](=O)[O-])c(C#N)n1.
What is the InChIKey of 6-[(2-amino-2-ethylbutyl)amino]-3-nitropyridine-2-carbonitrile?
The InChIKey is VLBIBBJICPFPCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O2/c1-3-12(14,4-2)8-15-11-6-5-10(17(18)19)9(7-13)16-11/h5-6H,3-4,8,14H2,1-2H3,(H,15,16).
What are the key properties of 6-[(2-amino-2-ethylbutyl)amino]-3-nitropyridine-2-carbonitrile?
6-[(2-amino-2-ethylbutyl)amino]-3-nitropyridine-2-carbonitrile has a molecular weight of 263.30 g/mol, XLogP of 1.79, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-amino-2-ethylbutyl)amino]-3-nitropyridine-2-carbonitrile is sourced from PubChem (CID 103472571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).