6-[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]-3-nitropyridine-2-carbonitrile

C14H17N5O2 — CID 103472222

IUPAC6-[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]-3-nitropyridine-2-carbonitrile
SMILESCN(c1ccc([N+](=O)[O-])c(C#N)n1)C1CC2CCC(C1)N2
InChIInChI=1S/C14H17N5O2/c1-18(11-6-9-2-3-10(7-11)16-9)14-5-4-13(19(20)21)12(8-15)17-14/h4-5,9-11,16H,2-3,6-7H2,1H3
InChIKeyVEOYKTZXWIJXQC-UHFFFAOYSA-N
MW287.32 g/mol
LogP1.58
Rot. Bonds3

About 6-[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]-3-nitropyridine-2-carbonitrile

6-[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]-3-nitropyridine-2-carbonitrile (PubChem CID 103472222) has the molecular formula C14H17N5O2 and a molecular weight of 287.32 g/mol. Its IUPAC name is 6-[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]-3-nitropyridine-2-carbonitrile.

Molecular Properties

Compound Name6-[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]-3-nitropyridine-2-carbonitrile
PubChem CID103472222
Molecular FormulaC14H17N5O2
Molecular Weight287.32 g/mol
Exact Mass287.14
IUPAC Name6-[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]-3-nitropyridine-2-carbonitrile
SMILESCN(c1ccc([N+](=O)[O-])c(C#N)n1)C1CC2CCC(C1)N2
InChIInChI=1S/C14H17N5O2/c1-18(11-6-9-2-3-10(7-11)16-9)14-5-4-13(19(20)21)12(8-15)17-14/h4-5,9-11,16H,2-3,6-7H2,1H3
InChIKeyVEOYKTZXWIJXQC-UHFFFAOYSA-N
XLogP1.58
TPSA95.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 51.58
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

N-methyl-N-(5-methyl-4-nitro-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-amine
CID 83259622
N-(3-methoxy-4-nitrophenyl)-N-methyl-8-azabicyclo[3.2.1]octan-3-amine
CID 63671358
6-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-nitropyridine-2-carbonitrile
CID 103472601
2-[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]pyridine-4-carbonitrile
CID 61231862
2-[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]pyrimidine-4-carbonitrile
CID 107552427
6-[(E)-2-(dimethylamino)ethenyl]-N-methyl-5-nitro-N-piperidin-4-ylpyridin-2-amine
CID 141345743
N-(5-fluoro-4-iodo-2-nitrophenyl)-N-methyl-8-azabicyclo[3.2.1]octan-3-amine
CID 66101057
N-methyl-N-(5-methyl-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-amine
CID 61231864
6-[(4-methylcyclohexyl)amino]-3-nitropyridine-2-carbonitrile
CID 103471198
3-amino-6-[methyl(oxan-4-yl)amino]pyridine-2-carbonitrile
CID 103467674
6-(4-methylpiperidin-3-yl)oxy-3-nitropyridine-2-carbonitrile
CID 103473371
6-[ethyl(3-hydroxypropyl)amino]-3-nitropyridine-2-carbonitrile
CID 103472967

Frequently Asked Questions

What is the IUPAC name of 6-[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]-3-nitropyridine-2-carbonitrile?
The IUPAC name of 6-[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]-3-nitropyridine-2-carbonitrile (CID 103472222) is 6-[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]-3-nitropyridine-2-carbonitrile.
What is the SMILES notation for 6-[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]-3-nitropyridine-2-carbonitrile?
The canonical SMILES for 6-[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]-3-nitropyridine-2-carbonitrile is CN(c1ccc([N+](=O)[O-])c(C#N)n1)C1CC2CCC(C1)N2.
What is the InChIKey of 6-[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]-3-nitropyridine-2-carbonitrile?
The InChIKey is VEOYKTZXWIJXQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O2/c1-18(11-6-9-2-3-10(7-11)16-9)14-5-4-13(19(20)21)12(8-15)17-14/h4-5,9-11,16H,2-3,6-7H2,1H3.
What are the key properties of 6-[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]-3-nitropyridine-2-carbonitrile?
6-[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]-3-nitropyridine-2-carbonitrile has a molecular weight of 287.32 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]-3-nitropyridine-2-carbonitrile is sourced from PubChem (CID 103472222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).