6-(4-acetylpiperidin-1-yl)-5-nitropyridine-3-carbonitrile

C13H14N4O3 — CID 103470116

IUPAC6-(4-acetylpiperidin-1-yl)-5-nitropyridine-3-carbonitrile
SMILESCC(=O)C1CCN(c2ncc(C#N)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H14N4O3/c1-9(18)11-2-4-16(5-3-11)13-12(17(19)20)6-10(7-14)8-15-13/h6,8,11H,2-5H2,1H3
InChIKeyXKVHHDDGODCNTN-UHFFFAOYSA-N
MW274.28 g/mol
LogP1.67
Rot. Bonds3

About 6-(4-acetylpiperidin-1-yl)-5-nitropyridine-3-carbonitrile

6-(4-acetylpiperidin-1-yl)-5-nitropyridine-3-carbonitrile (PubChem CID 103470116) has the molecular formula C13H14N4O3 and a molecular weight of 274.28 g/mol. Its IUPAC name is 6-(4-acetylpiperidin-1-yl)-5-nitropyridine-3-carbonitrile.

Molecular Properties

Compound Name6-(4-acetylpiperidin-1-yl)-5-nitropyridine-3-carbonitrile
PubChem CID103470116
Molecular FormulaC13H14N4O3
Molecular Weight274.28 g/mol
Exact Mass274.11
IUPAC Name6-(4-acetylpiperidin-1-yl)-5-nitropyridine-3-carbonitrile
SMILESCC(=O)C1CCN(c2ncc(C#N)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H14N4O3/c1-9(18)11-2-4-16(5-3-11)13-12(17(19)20)6-10(7-14)8-15-13/h6,8,11H,2-5H2,1H3
InChIKeyXKVHHDDGODCNTN-UHFFFAOYSA-N
XLogP1.67
TPSA100.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 51.67
H-Bond Donors ≤ 50
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-hydroxy-4-methylpiperidin-1-yl)-5-nitropyridine-3-carbonitrile
CID 103473039
2-[1-(5-cyano-3-nitro-2-pyridinyl)pyrrolidin-3-yl]acetic acid
CID 103469997
2-[4-(5-cyano-3-nitro-2-pyridinyl)piperazin-1-yl]acetic acid
CID 103469872
2-[1-(5-cyano-3-nitro-2-pyridinyl)azetidin-3-yl]acetic acid
CID 103469970
6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-5-nitropyridine-3-carbonitrile
CID 103470122
methyl 1-(5-cyano-3-nitro-2-pyridinyl)pyrrolidine-2-carboxylate
CID 103473181
6-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-5-nitropyridine-3-carbonitrile
CID 103472456
3-amino-1-(5-cyano-3-nitro-2-pyridinyl)pyrrolidine-3-carboxylic acid
CID 107325463
1-(5-cyano-3-nitro-2-pyridinyl)piperazine-2-carboxylic acid
CID 103472391
6-[2-(aminomethyl)piperidin-1-yl]-5-nitropyridine-3-carbonitrile
CID 103472236
1-(4-cyano-2-nitrophenyl)pyrrolidine-3-carboxylic acid
CID 63031844
6-(4-carbamoylpiperidin-1-yl)-5-nitropyridine-3-carboxylic acid
CID 81441699

Frequently Asked Questions

What is the IUPAC name of 6-(4-acetylpiperidin-1-yl)-5-nitropyridine-3-carbonitrile?
The IUPAC name of 6-(4-acetylpiperidin-1-yl)-5-nitropyridine-3-carbonitrile (CID 103470116) is 6-(4-acetylpiperidin-1-yl)-5-nitropyridine-3-carbonitrile.
What is the SMILES notation for 6-(4-acetylpiperidin-1-yl)-5-nitropyridine-3-carbonitrile?
The canonical SMILES for 6-(4-acetylpiperidin-1-yl)-5-nitropyridine-3-carbonitrile is CC(=O)C1CCN(c2ncc(C#N)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 6-(4-acetylpiperidin-1-yl)-5-nitropyridine-3-carbonitrile?
The InChIKey is XKVHHDDGODCNTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3/c1-9(18)11-2-4-16(5-3-11)13-12(17(19)20)6-10(7-14)8-15-13/h6,8,11H,2-5H2,1H3.
What are the key properties of 6-(4-acetylpiperidin-1-yl)-5-nitropyridine-3-carbonitrile?
6-(4-acetylpiperidin-1-yl)-5-nitropyridine-3-carbonitrile has a molecular weight of 274.28 g/mol, XLogP of 1.67, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-acetylpiperidin-1-yl)-5-nitropyridine-3-carbonitrile is sourced from PubChem (CID 103470116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).