1-(2,4-dinitrophenyl)piperidine-4-carboxylic acid

C12H13N3O6 — CID 3132792

IUPAC1-(2,4-dinitrophenyl)piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1
InChIInChI=1S/C12H13N3O6/c16-12(17)8-3-5-13(6-4-8)10-2-1-9(14(18)19)7-11(10)15(20)21/h1-2,7-8H,3-6H2,(H,16,17)
InChIKeyDRYNZADLEOKUOZ-UHFFFAOYSA-N
MW295.25 g/mol
LogP1.80
Rot. Bonds4

About 1-(2,4-dinitrophenyl)piperidine-4-carboxylic acid

1-(2,4-dinitrophenyl)piperidine-4-carboxylic acid (PubChem CID 3132792) has the molecular formula C12H13N3O6 and a molecular weight of 295.25 g/mol. Its IUPAC name is 1-(2,4-dinitrophenyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(2,4-dinitrophenyl)piperidine-4-carboxylic acid
PubChem CID3132792
Molecular FormulaC12H13N3O6
Molecular Weight295.25 g/mol
Exact Mass295.08
IUPAC Name1-(2,4-dinitrophenyl)piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1
InChIInChI=1S/C12H13N3O6/c16-12(17)8-3-5-13(6-4-8)10-2-1-9(14(18)19)7-11(10)15(20)21/h1-2,7-8H,3-6H2,(H,16,17)
InChIKeyDRYNZADLEOKUOZ-UHFFFAOYSA-N
XLogP1.80
TPSA126.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.25
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-(2,4-dinitrophenyl)piperidine-4-carboxylic acid?
The IUPAC name of 1-(2,4-dinitrophenyl)piperidine-4-carboxylic acid (CID 3132792) is 1-(2,4-dinitrophenyl)piperidine-4-carboxylic acid.
What is the SMILES notation for 1-(2,4-dinitrophenyl)piperidine-4-carboxylic acid?
The canonical SMILES for 1-(2,4-dinitrophenyl)piperidine-4-carboxylic acid is O=C(O)C1CCN(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-(2,4-dinitrophenyl)piperidine-4-carboxylic acid?
The InChIKey is DRYNZADLEOKUOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O6/c16-12(17)8-3-5-13(6-4-8)10-2-1-9(14(18)19)7-11(10)15(20)21/h1-2,7-8H,3-6H2,(H,16,17).
What are the key properties of 1-(2,4-dinitrophenyl)piperidine-4-carboxylic acid?
1-(2,4-dinitrophenyl)piperidine-4-carboxylic acid has a molecular weight of 295.25 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dinitrophenyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 3132792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).