1-(6-methoxy-3-nitro-2-pyridinyl)piperidine-4-carboxylic acid

C12H15N3O5 — CID 23111117

IUPAC1-(6-methoxy-3-nitro-2-pyridinyl)piperidine-4-carboxylic acid
SMILESCOc1ccc([N+](=O)[O-])c(N2CCC(C(=O)O)CC2)n1
InChIInChI=1S/C12H15N3O5/c1-20-10-3-2-9(15(18)19)11(13-10)14-6-4-8(5-7-14)12(16)17/h2-3,8H,4-7H2,1H3,(H,16,17)
InChIKeyQRBWMZZJWQKIHH-UHFFFAOYSA-N
MW281.27 g/mol
LogP1.30
Rot. Bonds4

About 1-(6-methoxy-3-nitro-2-pyridinyl)piperidine-4-carboxylic acid

1-(6-methoxy-3-nitro-2-pyridinyl)piperidine-4-carboxylic acid (PubChem CID 23111117) has the molecular formula C12H15N3O5 and a molecular weight of 281.27 g/mol. Its IUPAC name is 1-(6-methoxy-3-nitro-2-pyridinyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(6-methoxy-3-nitro-2-pyridinyl)piperidine-4-carboxylic acid
PubChem CID23111117
Molecular FormulaC12H15N3O5
Molecular Weight281.27 g/mol
Exact Mass281.10
IUPAC Name1-(6-methoxy-3-nitro-2-pyridinyl)piperidine-4-carboxylic acid
SMILESCOc1ccc([N+](=O)[O-])c(N2CCC(C(=O)O)CC2)n1
InChIInChI=1S/C12H15N3O5/c1-20-10-3-2-9(15(18)19)11(13-10)14-6-4-8(5-7-14)12(16)17/h2-3,8H,4-7H2,1H3,(H,16,17)
InChIKeyQRBWMZZJWQKIHH-UHFFFAOYSA-N
XLogP1.30
TPSA105.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(6-methoxy-3-nitro-2-pyridinyl)piperidine-4-carboxylic acid?
The IUPAC name of 1-(6-methoxy-3-nitro-2-pyridinyl)piperidine-4-carboxylic acid (CID 23111117) is 1-(6-methoxy-3-nitro-2-pyridinyl)piperidine-4-carboxylic acid.
What is the SMILES notation for 1-(6-methoxy-3-nitro-2-pyridinyl)piperidine-4-carboxylic acid?
The canonical SMILES for 1-(6-methoxy-3-nitro-2-pyridinyl)piperidine-4-carboxylic acid is COc1ccc([N+](=O)[O-])c(N2CCC(C(=O)O)CC2)n1.
What is the InChIKey of 1-(6-methoxy-3-nitro-2-pyridinyl)piperidine-4-carboxylic acid?
The InChIKey is QRBWMZZJWQKIHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O5/c1-20-10-3-2-9(15(18)19)11(13-10)14-6-4-8(5-7-14)12(16)17/h2-3,8H,4-7H2,1H3,(H,16,17).
What are the key properties of 1-(6-methoxy-3-nitro-2-pyridinyl)piperidine-4-carboxylic acid?
1-(6-methoxy-3-nitro-2-pyridinyl)piperidine-4-carboxylic acid has a molecular weight of 281.27 g/mol, XLogP of 1.30, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methoxy-3-nitro-2-pyridinyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 23111117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).