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

C13H16BrN3O4 — CID 122106600

IUPAC1-(3-bromo-4-methyl-5-nitro-2-pyridinyl)-5-methylpiperidine-3-carboxylic acid
SMILESCc1c([N+](=O)[O-])cnc(N2CC(C)CC(C(=O)O)C2)c1Br
InChIInChI=1S/C13H16BrN3O4/c1-7-3-9(13(18)19)6-16(5-7)12-11(14)8(2)10(4-15-12)17(20)21/h4,7,9H,3,5-6H2,1-2H3,(H,18,19)
InChIKeyGCEJROMHWRMMHT-UHFFFAOYSA-N
MW358.19 g/mol
LogP2.61
Rot. Bonds3

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

1-(3-bromo-4-methyl-5-nitro-2-pyridinyl)-5-methylpiperidine-3-carboxylic acid (PubChem CID 122106600) has the molecular formula C13H16BrN3O4 and a molecular weight of 358.19 g/mol. Its IUPAC name is 1-(3-bromo-4-methyl-5-nitro-2-pyridinyl)-5-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-bromo-4-methyl-5-nitro-2-pyridinyl)-5-methylpiperidine-3-carboxylic acid
PubChem CID122106600
Molecular FormulaC13H16BrN3O4
Molecular Weight358.19 g/mol
Exact Mass357.03
IUPAC Name1-(3-bromo-4-methyl-5-nitro-2-pyridinyl)-5-methylpiperidine-3-carboxylic acid
SMILESCc1c([N+](=O)[O-])cnc(N2CC(C)CC(C(=O)O)C2)c1Br
InChIInChI=1S/C13H16BrN3O4/c1-7-3-9(13(18)19)6-16(5-7)12-11(14)8(2)10(4-15-12)17(20)21/h4,7,9H,3,5-6H2,1-2H3,(H,18,19)
InChIKeyGCEJROMHWRMMHT-UHFFFAOYSA-N
XLogP2.61
TPSA96.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.19
LogP ≤ 52.61
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-(3-bromo-4-methyl-5-nitro-2-pyridinyl)-5-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-(3-bromo-4-methyl-5-nitro-2-pyridinyl)-5-methylpiperidine-3-carboxylic acid (CID 122106600) is 1-(3-bromo-4-methyl-5-nitro-2-pyridinyl)-5-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-(3-bromo-4-methyl-5-nitro-2-pyridinyl)-5-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-(3-bromo-4-methyl-5-nitro-2-pyridinyl)-5-methylpiperidine-3-carboxylic acid is Cc1c([N+](=O)[O-])cnc(N2CC(C)CC(C(=O)O)C2)c1Br.
What is the InChIKey of 1-(3-bromo-4-methyl-5-nitro-2-pyridinyl)-5-methylpiperidine-3-carboxylic acid?
The InChIKey is GCEJROMHWRMMHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O4/c1-7-3-9(13(18)19)6-16(5-7)12-11(14)8(2)10(4-15-12)17(20)21/h4,7,9H,3,5-6H2,1-2H3,(H,18,19).
What are the key properties of 1-(3-bromo-4-methyl-5-nitro-2-pyridinyl)-5-methylpiperidine-3-carboxylic acid?
1-(3-bromo-4-methyl-5-nitro-2-pyridinyl)-5-methylpiperidine-3-carboxylic acid has a molecular weight of 358.19 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methyl-5-nitro-2-pyridinyl)-5-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122106600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).