2-[1-(4-cyano-2-nitrophenyl)piperidin-2-yl]acetic acid

C14H15N3O4 — CID 61009301

IUPAC2-[1-(4-cyano-2-nitrophenyl)piperidin-2-yl]acetic acid
SMILESN#Cc1ccc(N2CCCCC2CC(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C14H15N3O4/c15-9-10-4-5-12(13(7-10)17(20)21)16-6-2-1-3-11(16)8-14(18)19/h4-5,7,11H,1-3,6,8H2,(H,18,19)
InChIKeyXMGKDRLJGJUWFO-UHFFFAOYSA-N
MW289.29 g/mol
LogP2.30
Rot. Bonds4

About 2-[1-(4-cyano-2-nitrophenyl)piperidin-2-yl]acetic acid

2-[1-(4-cyano-2-nitrophenyl)piperidin-2-yl]acetic acid (PubChem CID 61009301) has the molecular formula C14H15N3O4 and a molecular weight of 289.29 g/mol. Its IUPAC name is 2-[1-(4-cyano-2-nitrophenyl)piperidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(4-cyano-2-nitrophenyl)piperidin-2-yl]acetic acid
PubChem CID61009301
Molecular FormulaC14H15N3O4
Molecular Weight289.29 g/mol
Exact Mass289.11
IUPAC Name2-[1-(4-cyano-2-nitrophenyl)piperidin-2-yl]acetic acid
SMILESN#Cc1ccc(N2CCCCC2CC(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C14H15N3O4/c15-9-10-4-5-12(13(7-10)17(20)21)16-6-2-1-3-11(16)8-14(18)19/h4-5,7,11H,1-3,6,8H2,(H,18,19)
InChIKeyXMGKDRLJGJUWFO-UHFFFAOYSA-N
XLogP2.30
TPSA107.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 52.30
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

tert-butyl N-[[1-(4-cyano-2-nitrophenyl)piperidin-2-yl]methyl]carbamate
CID 133397105
2-[1-(4-cyano-2-methylphenyl)pyrrolidin-2-yl]acetic acid
CID 61371884
3-[2-(hydroxymethyl)azepan-1-yl]-4-nitrobenzonitrile
CID 116636869
2-[1-(5-bromo-4-fluoro-2-nitrophenyl)piperidin-2-yl]acetic acid
CID 116736600
methyl 1-(4-cyano-2-nitrophenyl)pyrrolidine-2-carboxylate
CID 62006998
1-(4-cyano-2-nitrophenyl)pyrrolidine-3-carboxylic acid
CID 63031844
3-nitro-4-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]benzonitrile
CID 125136128
2-[1-(5-cyano-2-nitrophenyl)pyrrolidin-3-yl]acetic acid
CID 104712974
4-[2-(hydroxymethyl)piperidin-1-yl]-3-nitrobenzamide
CID 60631710
2-fluoro-3-[(2R)-2-(hydroxymethyl)piperidin-1-yl]-6-nitrobenzonitrile
CID 171095693
tert-butyl N-[[1-(4-cyano-2-nitrophenyl)-3-methylpiperidin-2-yl]methyl]carbamate
CID 133397149
N-benzyl-1-(4-cyano-2-nitrophenyl)piperidine-4-carboxamide
CID 27818192

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-cyano-2-nitrophenyl)piperidin-2-yl]acetic acid?
The IUPAC name of 2-[1-(4-cyano-2-nitrophenyl)piperidin-2-yl]acetic acid (CID 61009301) is 2-[1-(4-cyano-2-nitrophenyl)piperidin-2-yl]acetic acid.
What is the SMILES notation for 2-[1-(4-cyano-2-nitrophenyl)piperidin-2-yl]acetic acid?
The canonical SMILES for 2-[1-(4-cyano-2-nitrophenyl)piperidin-2-yl]acetic acid is N#Cc1ccc(N2CCCCC2CC(=O)O)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[1-(4-cyano-2-nitrophenyl)piperidin-2-yl]acetic acid?
The InChIKey is XMGKDRLJGJUWFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4/c15-9-10-4-5-12(13(7-10)17(20)21)16-6-2-1-3-11(16)8-14(18)19/h4-5,7,11H,1-3,6,8H2,(H,18,19).
What are the key properties of 2-[1-(4-cyano-2-nitrophenyl)piperidin-2-yl]acetic acid?
2-[1-(4-cyano-2-nitrophenyl)piperidin-2-yl]acetic acid has a molecular weight of 289.29 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-cyano-2-nitrophenyl)piperidin-2-yl]acetic acid is sourced from PubChem (CID 61009301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).