2-[1-(3-cyano-4-nitrophenyl)piperidin-4-yl]acetamide

C14H16N4O3 — CID 115349364

IUPAC2-[1-(3-cyano-4-nitrophenyl)piperidin-4-yl]acetamide
SMILESN#Cc1cc(N2CCC(CC(N)=O)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H16N4O3/c15-9-11-8-12(1-2-13(11)18(20)21)17-5-3-10(4-6-17)7-14(16)19/h1-2,8,10H,3-7H2,(H2,16,19)
InChIKeyVXWAQXLWKDUIQC-UHFFFAOYSA-N
MW288.31 g/mol
LogP1.56
Rot. Bonds4

About 2-[1-(3-cyano-4-nitrophenyl)piperidin-4-yl]acetamide

2-[1-(3-cyano-4-nitrophenyl)piperidin-4-yl]acetamide (PubChem CID 115349364) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is 2-[1-(3-cyano-4-nitrophenyl)piperidin-4-yl]acetamide.

Molecular Properties

Compound Name2-[1-(3-cyano-4-nitrophenyl)piperidin-4-yl]acetamide
PubChem CID115349364
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC Name2-[1-(3-cyano-4-nitrophenyl)piperidin-4-yl]acetamide
SMILESN#Cc1cc(N2CCC(CC(N)=O)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H16N4O3/c15-9-11-8-12(1-2-13(11)18(20)21)17-5-3-10(4-6-17)7-14(16)19/h1-2,8,10H,3-7H2,(H2,16,19)
InChIKeyVXWAQXLWKDUIQC-UHFFFAOYSA-N
XLogP1.56
TPSA113.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 51.56
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

5-[4-(aminomethyl)piperidin-1-yl]-2-nitrobenzonitrile
CID 115500483
5-(4-aminopiperidin-1-yl)-2-nitrobenzonitrile
CID 115500461
2-[1-(3-cyano-4-nitrophenyl)pyrrolidin-3-yl]acetic acid
CID 115499938
5-[4-(methoxymethyl)piperidin-1-yl]-2-nitrobenzonitrile
CID 115349384
2-[1-(3-bromo-4-cyanophenyl)piperidin-4-yl]acetamide
CID 107276144
5-[3-(2-aminoethyl)piperidin-1-yl]-2-nitrobenzonitrile
CID 115500524
2-nitro-5-(3-pyrrolidin-1-ylpyrrolidin-1-yl)benzonitrile
CID 115501200
2-[4-(3-cyano-4-nitrophenyl)morpholin-2-yl]acetic acid
CID 115499945
2-[1-(2-amino-4-nitrophenyl)piperidin-4-yl]acetamide
CID 62506641
5-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-2-nitrobenzonitrile
CID 75523733
3-amino-1-(3-cyano-4-nitrophenyl)pyrrolidine-3-carboxylic acid
CID 107325343
5-(3,3-dimethylpyrrolidin-1-yl)-2-nitrobenzonitrile
CID 113324277

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-cyano-4-nitrophenyl)piperidin-4-yl]acetamide?
The IUPAC name of 2-[1-(3-cyano-4-nitrophenyl)piperidin-4-yl]acetamide (CID 115349364) is 2-[1-(3-cyano-4-nitrophenyl)piperidin-4-yl]acetamide.
What is the SMILES notation for 2-[1-(3-cyano-4-nitrophenyl)piperidin-4-yl]acetamide?
The canonical SMILES for 2-[1-(3-cyano-4-nitrophenyl)piperidin-4-yl]acetamide is N#Cc1cc(N2CCC(CC(N)=O)CC2)ccc1[N+](=O)[O-].
What is the InChIKey of 2-[1-(3-cyano-4-nitrophenyl)piperidin-4-yl]acetamide?
The InChIKey is VXWAQXLWKDUIQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3/c15-9-11-8-12(1-2-13(11)18(20)21)17-5-3-10(4-6-17)7-14(16)19/h1-2,8,10H,3-7H2,(H2,16,19).
What are the key properties of 2-[1-(3-cyano-4-nitrophenyl)piperidin-4-yl]acetamide?
2-[1-(3-cyano-4-nitrophenyl)piperidin-4-yl]acetamide has a molecular weight of 288.31 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-cyano-4-nitrophenyl)piperidin-4-yl]acetamide is sourced from PubChem (CID 115349364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).