5-bromo-2-(2-but-3-enoxyethylamino)pyridine-3-carboxylic acid

C12H15BrN2O3 — CID 106401074

IUPAC5-bromo-2-(2-but-3-enoxyethylamino)pyridine-3-carboxylic acid
SMILESC=CCCOCCNc1ncc(Br)cc1C(=O)O
InChIInChI=1S/C12H15BrN2O3/c1-2-3-5-18-6-4-14-11-10(12(16)17)7-9(13)8-15-11/h2,7-8H,1,3-6H2,(H,14,15)(H,16,17)
InChIKeyYQOSPKYDNBMBHX-UHFFFAOYSA-N
MW315.17 g/mol
LogP2.55
Rot. Bonds8

About 5-bromo-2-(2-but-3-enoxyethylamino)pyridine-3-carboxylic acid

5-bromo-2-(2-but-3-enoxyethylamino)pyridine-3-carboxylic acid (PubChem CID 106401074) has the molecular formula C12H15BrN2O3 and a molecular weight of 315.17 g/mol. Its IUPAC name is 5-bromo-2-(2-but-3-enoxyethylamino)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-bromo-2-(2-but-3-enoxyethylamino)pyridine-3-carboxylic acid
PubChem CID106401074
Molecular FormulaC12H15BrN2O3
Molecular Weight315.17 g/mol
Exact Mass314.03
IUPAC Name5-bromo-2-(2-but-3-enoxyethylamino)pyridine-3-carboxylic acid
SMILESC=CCCOCCNc1ncc(Br)cc1C(=O)O
InChIInChI=1S/C12H15BrN2O3/c1-2-3-5-18-6-4-14-11-10(12(16)17)7-9(13)8-15-11/h2,7-8H,1,3-6H2,(H,14,15)(H,16,17)
InChIKeyYQOSPKYDNBMBHX-UHFFFAOYSA-N
XLogP2.55
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.17
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 62001365
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CID 103853765
5-bromo-2-pent-4-enoxypyridine-3-carboxylic acid
CID 79114372
3-bromo-N-(2-but-3-enoxyethyl)-5-chloropyridin-2-amine
CID 107143640
5-bromo-2-(4-methylpentylamino)pyridine-3-carboxylic acid
CID 63537700
5-bromo-2-(3-hydroxybutylamino)pyridine-3-carboxylic acid
CID 64912935
5-bromo-2-(2-but-3-enoxyethylcarbamoylamino)benzoic acid
CID 106405159
5-bromo-2-(3-phenylpropylamino)pyridine-3-carboxylic acid
CID 63537491
5-bromo-2-[2-[ethyl(methyl)amino]ethylamino]pyridine-3-carboxylic acid
CID 62634793
5-bromo-2-[(2-methoxy-2-methylpropyl)amino]pyridine-3-carboxylic acid
CID 104762194
5-bromo-2-[2-(1,3-thiazol-4-yl)ethylamino]pyridine-3-carboxylic acid
CID 55260858
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CID 106429424

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(2-but-3-enoxyethylamino)pyridine-3-carboxylic acid?
The IUPAC name of 5-bromo-2-(2-but-3-enoxyethylamino)pyridine-3-carboxylic acid (CID 106401074) is 5-bromo-2-(2-but-3-enoxyethylamino)pyridine-3-carboxylic acid.
What is the SMILES notation for 5-bromo-2-(2-but-3-enoxyethylamino)pyridine-3-carboxylic acid?
The canonical SMILES for 5-bromo-2-(2-but-3-enoxyethylamino)pyridine-3-carboxylic acid is C=CCCOCCNc1ncc(Br)cc1C(=O)O.
What is the InChIKey of 5-bromo-2-(2-but-3-enoxyethylamino)pyridine-3-carboxylic acid?
The InChIKey is YQOSPKYDNBMBHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O3/c1-2-3-5-18-6-4-14-11-10(12(16)17)7-9(13)8-15-11/h2,7-8H,1,3-6H2,(H,14,15)(H,16,17).
What are the key properties of 5-bromo-2-(2-but-3-enoxyethylamino)pyridine-3-carboxylic acid?
5-bromo-2-(2-but-3-enoxyethylamino)pyridine-3-carboxylic acid has a molecular weight of 315.17 g/mol, XLogP of 2.55, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(2-but-3-enoxyethylamino)pyridine-3-carboxylic acid is sourced from PubChem (CID 106401074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).