1-(3-cyano-5-nitro-2-pyridinyl)-4-methylpiperidine-4-carboxylic acid

C13H14N4O4 — CID 63124058

IUPAC1-(3-cyano-5-nitro-2-pyridinyl)-4-methylpiperidine-4-carboxylic acid
SMILESCC1(C(=O)O)CCN(c2ncc([N+](=O)[O-])cc2C#N)CC1
InChIInChI=1S/C13H14N4O4/c1-13(12(18)19)2-4-16(5-3-13)11-9(7-14)6-10(8-15-11)17(20)21/h6,8H,2-5H2,1H3,(H,18,19)
InChIKeyPLHIJASRSUANNT-UHFFFAOYSA-N
MW290.28 g/mol
LogP1.55
Rot. Bonds3

About 1-(3-cyano-5-nitro-2-pyridinyl)-4-methylpiperidine-4-carboxylic acid

1-(3-cyano-5-nitro-2-pyridinyl)-4-methylpiperidine-4-carboxylic acid (PubChem CID 63124058) has the molecular formula C13H14N4O4 and a molecular weight of 290.28 g/mol. Its IUPAC name is 1-(3-cyano-5-nitro-2-pyridinyl)-4-methylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(3-cyano-5-nitro-2-pyridinyl)-4-methylpiperidine-4-carboxylic acid
PubChem CID63124058
Molecular FormulaC13H14N4O4
Molecular Weight290.28 g/mol
Exact Mass290.10
IUPAC Name1-(3-cyano-5-nitro-2-pyridinyl)-4-methylpiperidine-4-carboxylic acid
SMILESCC1(C(=O)O)CCN(c2ncc([N+](=O)[O-])cc2C#N)CC1
InChIInChI=1S/C13H14N4O4/c1-13(12(18)19)2-4-16(5-3-13)11-9(7-14)6-10(8-15-11)17(20)21/h6,8H,2-5H2,1H3,(H,18,19)
InChIKeyPLHIJASRSUANNT-UHFFFAOYSA-N
XLogP1.55
TPSA120.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 51.55
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-(3-cyano-5-nitro-2-pyridinyl)-4-methylpiperidine-4-carboxylic acid?
The IUPAC name of 1-(3-cyano-5-nitro-2-pyridinyl)-4-methylpiperidine-4-carboxylic acid (CID 63124058) is 1-(3-cyano-5-nitro-2-pyridinyl)-4-methylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-(3-cyano-5-nitro-2-pyridinyl)-4-methylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-(3-cyano-5-nitro-2-pyridinyl)-4-methylpiperidine-4-carboxylic acid is CC1(C(=O)O)CCN(c2ncc([N+](=O)[O-])cc2C#N)CC1.
What is the InChIKey of 1-(3-cyano-5-nitro-2-pyridinyl)-4-methylpiperidine-4-carboxylic acid?
The InChIKey is PLHIJASRSUANNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O4/c1-13(12(18)19)2-4-16(5-3-13)11-9(7-14)6-10(8-15-11)17(20)21/h6,8H,2-5H2,1H3,(H,18,19).
What are the key properties of 1-(3-cyano-5-nitro-2-pyridinyl)-4-methylpiperidine-4-carboxylic acid?
1-(3-cyano-5-nitro-2-pyridinyl)-4-methylpiperidine-4-carboxylic acid has a molecular weight of 290.28 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyano-5-nitro-2-pyridinyl)-4-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 63124058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).