1-(4-methyl-5-nitro-2-pyridinyl)piperidine-3-carboxylic acid

C12H15N3O4 — CID 79174111

IUPAC1-(4-methyl-5-nitro-2-pyridinyl)piperidine-3-carboxylic acid
SMILESCc1cc(N2CCCC(C(=O)O)C2)ncc1[N+](=O)[O-]
InChIInChI=1S/C12H15N3O4/c1-8-5-11(13-6-10(8)15(18)19)14-4-2-3-9(7-14)12(16)17/h5-6,9H,2-4,7H2,1H3,(H,16,17)
InChIKeyNBENHUSROFIPPL-UHFFFAOYSA-N
MW265.27 g/mol
LogP1.60
Rot. Bonds3

About 1-(4-methyl-5-nitro-2-pyridinyl)piperidine-3-carboxylic acid

1-(4-methyl-5-nitro-2-pyridinyl)piperidine-3-carboxylic acid (PubChem CID 79174111) has the molecular formula C12H15N3O4 and a molecular weight of 265.27 g/mol. Its IUPAC name is 1-(4-methyl-5-nitro-2-pyridinyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-methyl-5-nitro-2-pyridinyl)piperidine-3-carboxylic acid
PubChem CID79174111
Molecular FormulaC12H15N3O4
Molecular Weight265.27 g/mol
Exact Mass265.11
IUPAC Name1-(4-methyl-5-nitro-2-pyridinyl)piperidine-3-carboxylic acid
SMILESCc1cc(N2CCCC(C(=O)O)C2)ncc1[N+](=O)[O-]
InChIInChI=1S/C12H15N3O4/c1-8-5-11(13-6-10(8)15(18)19)14-4-2-3-9(7-14)12(16)17/h5-6,9H,2-4,7H2,1H3,(H,16,17)
InChIKeyNBENHUSROFIPPL-UHFFFAOYSA-N
XLogP1.60
TPSA96.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 51.60
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-(4-methyl-5-nitro-2-pyridinyl)piperidine-3-carboxylic acid?
The IUPAC name of 1-(4-methyl-5-nitro-2-pyridinyl)piperidine-3-carboxylic acid (CID 79174111) is 1-(4-methyl-5-nitro-2-pyridinyl)piperidine-3-carboxylic acid.
What is the SMILES notation for 1-(4-methyl-5-nitro-2-pyridinyl)piperidine-3-carboxylic acid?
The canonical SMILES for 1-(4-methyl-5-nitro-2-pyridinyl)piperidine-3-carboxylic acid is Cc1cc(N2CCCC(C(=O)O)C2)ncc1[N+](=O)[O-].
What is the InChIKey of 1-(4-methyl-5-nitro-2-pyridinyl)piperidine-3-carboxylic acid?
The InChIKey is NBENHUSROFIPPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4/c1-8-5-11(13-6-10(8)15(18)19)14-4-2-3-9(7-14)12(16)17/h5-6,9H,2-4,7H2,1H3,(H,16,17).
What are the key properties of 1-(4-methyl-5-nitro-2-pyridinyl)piperidine-3-carboxylic acid?
1-(4-methyl-5-nitro-2-pyridinyl)piperidine-3-carboxylic acid has a molecular weight of 265.27 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-5-nitro-2-pyridinyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 79174111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).