5-bromo-6-methyl-2,5-dihydropyridine-3-carboxylic acid

C7H8BrNO2 — CID 123278193

IUPAC5-bromo-6-methyl-2,5-dihydropyridine-3-carboxylic acid
SMILESCC1=NCC(C(=O)O)=CC1Br
InChIInChI=1S/C7H8BrNO2/c1-4-6(8)2-5(3-9-4)7(10)11/h2,6H,3H2,1H3,(H,10,11)
InChIKeyMFUNSBZMOWWQOX-UHFFFAOYSA-N
MW218.05 g/mol
LogP1.24
Rot. Bonds1

About 5-bromo-6-methyl-2,5-dihydropyridine-3-carboxylic acid

5-bromo-6-methyl-2,5-dihydropyridine-3-carboxylic acid (PubChem CID 123278193) has the molecular formula C7H8BrNO2 and a molecular weight of 218.05 g/mol. Its IUPAC name is 5-bromo-6-methyl-2,5-dihydropyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-bromo-6-methyl-2,5-dihydropyridine-3-carboxylic acid
PubChem CID123278193
Molecular FormulaC7H8BrNO2
Molecular Weight218.05 g/mol
Exact Mass216.97
IUPAC Name5-bromo-6-methyl-2,5-dihydropyridine-3-carboxylic acid
SMILESCC1=NCC(C(=O)O)=CC1Br
InChIInChI=1S/C7H8BrNO2/c1-4-6(8)2-5(3-9-4)7(10)11/h2,6H,3H2,1H3,(H,10,11)
InChIKeyMFUNSBZMOWWQOX-UHFFFAOYSA-N
XLogP1.24
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.05
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-methyl-2,5-dihydropyridine-3-carboxylic acid?
The IUPAC name of 5-bromo-6-methyl-2,5-dihydropyridine-3-carboxylic acid (CID 123278193) is 5-bromo-6-methyl-2,5-dihydropyridine-3-carboxylic acid.
What is the SMILES notation for 5-bromo-6-methyl-2,5-dihydropyridine-3-carboxylic acid?
The canonical SMILES for 5-bromo-6-methyl-2,5-dihydropyridine-3-carboxylic acid is CC1=NCC(C(=O)O)=CC1Br.
What is the InChIKey of 5-bromo-6-methyl-2,5-dihydropyridine-3-carboxylic acid?
The InChIKey is MFUNSBZMOWWQOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrNO2/c1-4-6(8)2-5(3-9-4)7(10)11/h2,6H,3H2,1H3,(H,10,11).
What are the key properties of 5-bromo-6-methyl-2,5-dihydropyridine-3-carboxylic acid?
5-bromo-6-methyl-2,5-dihydropyridine-3-carboxylic acid has a molecular weight of 218.05 g/mol, XLogP of 1.24, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-methyl-2,5-dihydropyridine-3-carboxylic acid is sourced from PubChem (CID 123278193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).