5-bromo-2-(3-methylbut-3-enoxy)pyridine-3-carboxylic acid

C11H12BrNO3 — CID 114469984

IUPAC5-bromo-2-(3-methylbut-3-enoxy)pyridine-3-carboxylic acid
SMILESC=C(C)CCOc1ncc(Br)cc1C(=O)O
InChIInChI=1S/C11H12BrNO3/c1-7(2)3-4-16-10-9(11(14)15)5-8(12)6-13-10/h5-6H,1,3-4H2,2H3,(H,14,15)
InChIKeyQJNNJHRBIGNMKP-UHFFFAOYSA-N
MW286.12 g/mol
LogP2.89
Rot. Bonds5

About 5-bromo-2-(3-methylbut-3-enoxy)pyridine-3-carboxylic acid

5-bromo-2-(3-methylbut-3-enoxy)pyridine-3-carboxylic acid (PubChem CID 114469984) has the molecular formula C11H12BrNO3 and a molecular weight of 286.12 g/mol. Its IUPAC name is 5-bromo-2-(3-methylbut-3-enoxy)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-bromo-2-(3-methylbut-3-enoxy)pyridine-3-carboxylic acid
PubChem CID114469984
Molecular FormulaC11H12BrNO3
Molecular Weight286.12 g/mol
Exact Mass285.00
IUPAC Name5-bromo-2-(3-methylbut-3-enoxy)pyridine-3-carboxylic acid
SMILESC=C(C)CCOc1ncc(Br)cc1C(=O)O
InChIInChI=1S/C11H12BrNO3/c1-7(2)3-4-16-10-9(11(14)15)5-8(12)6-13-10/h5-6H,1,3-4H2,2H3,(H,14,15)
InChIKeyQJNNJHRBIGNMKP-UHFFFAOYSA-N
XLogP2.89
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.12
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]pyridine-3-carboxylic acid
CID 104560416
5-bromo-2-pent-4-enoxypyridine-3-carboxylic acid
CID 79114372
3-bromo-5-methyl-2-(3-methylbut-3-enoxy)pyridine
CID 105368392
5-methoxy-2-(3-methylbut-3-enoxy)benzoic acid
CID 114471317
5-bromo-2-(2-methylprop-2-enoxy)benzoic acid
CID 103604045
5-bromo-2-(2-but-3-enoxyethylamino)pyridine-3-carboxylic acid
CID 106401074
5-bromo-2-(1-imidazol-1-ylethoxy)pyridine-3-carboxylic acid
CID 68646644
5-bromo-2-[2-ethoxyethyl(methyl)amino]pyridine-3-carboxylic acid
CID 81055009
5-bromo-2-[(5-bromo-3-fluoro-2-pyridinyl)oxy]benzoic acid
CID 114046913
5-bromo-2-chloro-N-methyl-N-(2-methylprop-2-enyl)pyridine-3-carboxamide
CID 115968474
2-(aminomethyl)-5-bromopyridine-3-carboxylic acid
CID 165451398
5-bromo-2-(carboxymethyl)pyridine-3-carboxylic acid
CID 146050007

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(3-methylbut-3-enoxy)pyridine-3-carboxylic acid?
The IUPAC name of 5-bromo-2-(3-methylbut-3-enoxy)pyridine-3-carboxylic acid (CID 114469984) is 5-bromo-2-(3-methylbut-3-enoxy)pyridine-3-carboxylic acid.
What is the SMILES notation for 5-bromo-2-(3-methylbut-3-enoxy)pyridine-3-carboxylic acid?
The canonical SMILES for 5-bromo-2-(3-methylbut-3-enoxy)pyridine-3-carboxylic acid is C=C(C)CCOc1ncc(Br)cc1C(=O)O.
What is the InChIKey of 5-bromo-2-(3-methylbut-3-enoxy)pyridine-3-carboxylic acid?
The InChIKey is QJNNJHRBIGNMKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO3/c1-7(2)3-4-16-10-9(11(14)15)5-8(12)6-13-10/h5-6H,1,3-4H2,2H3,(H,14,15).
What are the key properties of 5-bromo-2-(3-methylbut-3-enoxy)pyridine-3-carboxylic acid?
5-bromo-2-(3-methylbut-3-enoxy)pyridine-3-carboxylic acid has a molecular weight of 286.12 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(3-methylbut-3-enoxy)pyridine-3-carboxylic acid is sourced from PubChem (CID 114469984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).