6-[3-(1-aminoethyl)piperidin-1-yl]-3-nitropyridine-2-carbonitrile

C13H17N5O2 — CID 103472343

IUPAC6-[3-(1-aminoethyl)piperidin-1-yl]-3-nitropyridine-2-carbonitrile
SMILESCC(N)C1CCCN(c2ccc([N+](=O)[O-])c(C#N)n2)C1
InChIInChI=1S/C13H17N5O2/c1-9(15)10-3-2-6-17(8-10)13-5-4-12(18(19)20)11(7-14)16-13/h4-5,9-10H,2-3,6,8,15H2,1H3
InChIKeyDOAGCFODLZHTFE-UHFFFAOYSA-N
MW275.31 g/mol
LogP1.43
Rot. Bonds3

About 6-[3-(1-aminoethyl)piperidin-1-yl]-3-nitropyridine-2-carbonitrile

6-[3-(1-aminoethyl)piperidin-1-yl]-3-nitropyridine-2-carbonitrile (PubChem CID 103472343) has the molecular formula C13H17N5O2 and a molecular weight of 275.31 g/mol. Its IUPAC name is 6-[3-(1-aminoethyl)piperidin-1-yl]-3-nitropyridine-2-carbonitrile.

Molecular Properties

Compound Name6-[3-(1-aminoethyl)piperidin-1-yl]-3-nitropyridine-2-carbonitrile
PubChem CID103472343
Molecular FormulaC13H17N5O2
Molecular Weight275.31 g/mol
Exact Mass275.14
IUPAC Name6-[3-(1-aminoethyl)piperidin-1-yl]-3-nitropyridine-2-carbonitrile
SMILESCC(N)C1CCCN(c2ccc([N+](=O)[O-])c(C#N)n2)C1
InChIInChI=1S/C13H17N5O2/c1-9(15)10-3-2-6-17(8-10)13-5-4-12(18(19)20)11(7-14)16-13/h4-5,9-10H,2-3,6,8,15H2,1H3
InChIKeyDOAGCFODLZHTFE-UHFFFAOYSA-N
XLogP1.43
TPSA109.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 51.43
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

6-(3-aminopiperidin-1-yl)-3-nitropyridine-2-carbonitrile
CID 103472225
3-nitro-6-piperidin-1-ylpyridine-2-carbonitrile
CID 133499892
6-(4-hydroxy-3-methylpiperidin-1-yl)-3-nitropyridine-2-carbonitrile
CID 103473000
6-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-nitropyridine-2-carbonitrile
CID 103472601
6-[4-(1-aminoethyl)piperidin-1-yl]-3-nitropyridin-2-amine
CID 79816167
3-[1-(6-cyano-5-nitro-2-pyridinyl)pyrrolidin-3-yl]propanoic acid
CID 103470056
1-[1-(6-amino-5-nitro-2-pyridinyl)pyrrolidin-3-yl]ethanol
CID 112627940
6-(2-ethylpiperidin-1-yl)-3-nitropyridine-2-carbonitrile
CID 133499900
6-[4-methyl-4-(methylamino)piperidin-1-yl]-3-nitropyridine-2-carbonitrile
CID 103472568
3-nitro-6-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]pyridin-2-amine
CID 79827982
5-[3-(1-aminoethyl)piperidin-1-yl]pyridine-2-carbonitrile
CID 115490405
1-[1-(4-methyl-5-nitro-2-pyridinyl)pyrrolidin-3-yl]ethanamine
CID 103976623

Frequently Asked Questions

What is the IUPAC name of 6-[3-(1-aminoethyl)piperidin-1-yl]-3-nitropyridine-2-carbonitrile?
The IUPAC name of 6-[3-(1-aminoethyl)piperidin-1-yl]-3-nitropyridine-2-carbonitrile (CID 103472343) is 6-[3-(1-aminoethyl)piperidin-1-yl]-3-nitropyridine-2-carbonitrile.
What is the SMILES notation for 6-[3-(1-aminoethyl)piperidin-1-yl]-3-nitropyridine-2-carbonitrile?
The canonical SMILES for 6-[3-(1-aminoethyl)piperidin-1-yl]-3-nitropyridine-2-carbonitrile is CC(N)C1CCCN(c2ccc([N+](=O)[O-])c(C#N)n2)C1.
What is the InChIKey of 6-[3-(1-aminoethyl)piperidin-1-yl]-3-nitropyridine-2-carbonitrile?
The InChIKey is DOAGCFODLZHTFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O2/c1-9(15)10-3-2-6-17(8-10)13-5-4-12(18(19)20)11(7-14)16-13/h4-5,9-10H,2-3,6,8,15H2,1H3.
What are the key properties of 6-[3-(1-aminoethyl)piperidin-1-yl]-3-nitropyridine-2-carbonitrile?
6-[3-(1-aminoethyl)piperidin-1-yl]-3-nitropyridine-2-carbonitrile has a molecular weight of 275.31 g/mol, XLogP of 1.43, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(1-aminoethyl)piperidin-1-yl]-3-nitropyridine-2-carbonitrile is sourced from PubChem (CID 103472343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).