1-(2-nitrophenyl)sulfonylpiperidine-3-carboxylic acid

C12H14N2O6S — CID 2769961

IUPAC1-(2-nitrophenyl)sulfonylpiperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])C1
InChIInChI=1S/C12H14N2O6S/c15-12(16)9-4-3-7-13(8-9)21(19,20)11-6-2-1-5-10(11)14(17)18/h1-2,5-6,9H,3-4,7-8H2,(H,15,16)
InChIKeyMJEHEGPWQFISSE-UHFFFAOYSA-N
MW314.32 g/mol
LogP1.08
Rot. Bonds4

About 1-(2-nitrophenyl)sulfonylpiperidine-3-carboxylic acid

1-(2-nitrophenyl)sulfonylpiperidine-3-carboxylic acid (PubChem CID 2769961) has the molecular formula C12H14N2O6S and a molecular weight of 314.32 g/mol. Its IUPAC name is 1-(2-nitrophenyl)sulfonylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-nitrophenyl)sulfonylpiperidine-3-carboxylic acid
PubChem CID2769961
Molecular FormulaC12H14N2O6S
Molecular Weight314.32 g/mol
Exact Mass314.06
IUPAC Name1-(2-nitrophenyl)sulfonylpiperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])C1
InChIInChI=1S/C12H14N2O6S/c15-12(16)9-4-3-7-13(8-9)21(19,20)11-6-2-1-5-10(11)14(17)18/h1-2,5-6,9H,3-4,7-8H2,(H,15,16)
InChIKeyMJEHEGPWQFISSE-UHFFFAOYSA-N
XLogP1.08
TPSA117.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.32
LogP ≤ 51.08
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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Frequently Asked Questions

What is the IUPAC name of 1-(2-nitrophenyl)sulfonylpiperidine-3-carboxylic acid?
The IUPAC name of 1-(2-nitrophenyl)sulfonylpiperidine-3-carboxylic acid (CID 2769961) is 1-(2-nitrophenyl)sulfonylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-nitrophenyl)sulfonylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-(2-nitrophenyl)sulfonylpiperidine-3-carboxylic acid is O=C(O)C1CCCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])C1.
What is the InChIKey of 1-(2-nitrophenyl)sulfonylpiperidine-3-carboxylic acid?
The InChIKey is MJEHEGPWQFISSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O6S/c15-12(16)9-4-3-7-13(8-9)21(19,20)11-6-2-1-5-10(11)14(17)18/h1-2,5-6,9H,3-4,7-8H2,(H,15,16).
What are the key properties of 1-(2-nitrophenyl)sulfonylpiperidine-3-carboxylic acid?
1-(2-nitrophenyl)sulfonylpiperidine-3-carboxylic acid has a molecular weight of 314.32 g/mol, XLogP of 1.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-nitrophenyl)sulfonylpiperidine-3-carboxylic acid is sourced from PubChem (CID 2769961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).