6-(3,3-dimethylbutan-2-ylamino)-3-nitropyridine-2-carbonitrile

C12H16N4O2 — CID 103472001

IUPAC6-(3,3-dimethylbutan-2-ylamino)-3-nitropyridine-2-carbonitrile
SMILESCC(Nc1ccc([N+](=O)[O-])c(C#N)n1)C(C)(C)C
InChIInChI=1S/C12H16N4O2/c1-8(12(2,3)4)14-11-6-5-10(16(17)18)9(7-13)15-11/h5-6,8H,1-4H3,(H,14,15)
InChIKeySGWYKPMIZVHFES-UHFFFAOYSA-N
MW248.29 g/mol
LogP2.71
Rot. Bonds3

About 6-(3,3-dimethylbutan-2-ylamino)-3-nitropyridine-2-carbonitrile

6-(3,3-dimethylbutan-2-ylamino)-3-nitropyridine-2-carbonitrile (PubChem CID 103472001) has the molecular formula C12H16N4O2 and a molecular weight of 248.29 g/mol. Its IUPAC name is 6-(3,3-dimethylbutan-2-ylamino)-3-nitropyridine-2-carbonitrile.

Molecular Properties

Compound Name6-(3,3-dimethylbutan-2-ylamino)-3-nitropyridine-2-carbonitrile
PubChem CID103472001
Molecular FormulaC12H16N4O2
Molecular Weight248.29 g/mol
Exact Mass248.13
IUPAC Name6-(3,3-dimethylbutan-2-ylamino)-3-nitropyridine-2-carbonitrile
SMILESCC(Nc1ccc([N+](=O)[O-])c(C#N)n1)C(C)(C)C
InChIInChI=1S/C12H16N4O2/c1-8(12(2,3)4)14-11-6-5-10(16(17)18)9(7-13)15-11/h5-6,8H,1-4H3,(H,14,15)
InChIKeySGWYKPMIZVHFES-UHFFFAOYSA-N
XLogP2.71
TPSA91.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[1-(4-methylphenyl)ethylamino]-3-nitropyridine-2-carbonitrile
CID 103471487
6-[1-(4-chlorophenyl)ethylamino]-3-nitropyridine-2-carbonitrile
CID 103471463
6-[1-(4-bromophenyl)ethylamino]-3-nitropyridine-2-carbonitrile
CID 103471465
6-[1-(2-chlorophenyl)ethylamino]-3-nitropyridine-2-carbonitrile
CID 103471461
3-nitro-6-(octan-2-ylamino)pyridine-2-carbonitrile
CID 103471442
3-nitro-6-[1-(oxolan-3-yl)ethylamino]pyridine-2-carbonitrile
CID 103472104
6-[(2-amino-2-ethylbutyl)amino]-3-nitropyridine-2-carbonitrile
CID 103472571
6-(1-cyclopropylbutan-2-ylamino)-3-nitropyridine-2-carbonitrile
CID 103471695
6-[3-(2-methylpropoxy)propylamino]-3-nitropyridine-2-carbonitrile
CID 103577984
6-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-3-nitropyridine-2-carbonitrile
CID 103578070
3-nitro-6-[(2-propan-2-ylcyclohexyl)amino]pyridine-2-carbonitrile
CID 103471906
6-chloro-N-(3,3-dimethylbutan-2-yl)-3-nitropyridin-2-amine
CID 104829509

Frequently Asked Questions

What is the IUPAC name of 6-(3,3-dimethylbutan-2-ylamino)-3-nitropyridine-2-carbonitrile?
The IUPAC name of 6-(3,3-dimethylbutan-2-ylamino)-3-nitropyridine-2-carbonitrile (CID 103472001) is 6-(3,3-dimethylbutan-2-ylamino)-3-nitropyridine-2-carbonitrile.
What is the SMILES notation for 6-(3,3-dimethylbutan-2-ylamino)-3-nitropyridine-2-carbonitrile?
The canonical SMILES for 6-(3,3-dimethylbutan-2-ylamino)-3-nitropyridine-2-carbonitrile is CC(Nc1ccc([N+](=O)[O-])c(C#N)n1)C(C)(C)C.
What is the InChIKey of 6-(3,3-dimethylbutan-2-ylamino)-3-nitropyridine-2-carbonitrile?
The InChIKey is SGWYKPMIZVHFES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2/c1-8(12(2,3)4)14-11-6-5-10(16(17)18)9(7-13)15-11/h5-6,8H,1-4H3,(H,14,15).
What are the key properties of 6-(3,3-dimethylbutan-2-ylamino)-3-nitropyridine-2-carbonitrile?
6-(3,3-dimethylbutan-2-ylamino)-3-nitropyridine-2-carbonitrile has a molecular weight of 248.29 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,3-dimethylbutan-2-ylamino)-3-nitropyridine-2-carbonitrile is sourced from PubChem (CID 103472001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).