methyl 2-bromopyridine-4-carboxylate;3-methyl-2-(2-pyridin-3-ylethynyl)pyridine-4-carboxylic acid

C21H16BrN3O4 — CID 87576236

IUPACmethyl 2-bromopyridine-4-carboxylate;3-methyl-2-(2-pyridin-3-ylethynyl)pyridine-4-carboxylic acid
SMILESCOC(=O)c1ccnc(Br)c1.Cc1c(C(=O)O)ccnc1C#Cc1cccnc1
InChIInChI=1S/C14H10N2O2.C7H6BrNO2/c1-10-12(14(17)18)6-8-16-13(10)5-4-11-3-2-7-15-9-11;1-11-7(10)5-2-3-9-6(8)4-5/h2-3,6-9H,1H3,(H,17,18);2-4H,1H3
InChIKeyNXUIYSDITJXUHF-UHFFFAOYSA-N
MW454.28 g/mol
LogP3.51
Rot. Bonds2

About methyl 2-bromopyridine-4-carboxylate;3-methyl-2-(2-pyridin-3-ylethynyl)pyridine-4-carboxylic acid

methyl 2-bromopyridine-4-carboxylate;3-methyl-2-(2-pyridin-3-ylethynyl)pyridine-4-carboxylic acid (PubChem CID 87576236) has the molecular formula C21H16BrN3O4 and a molecular weight of 454.28 g/mol. Its IUPAC name is methyl 2-bromopyridine-4-carboxylate;3-methyl-2-(2-pyridin-3-ylethynyl)pyridine-4-carboxylic acid.

Molecular Properties

Compound Namemethyl 2-bromopyridine-4-carboxylate;3-methyl-2-(2-pyridin-3-ylethynyl)pyridine-4-carboxylic acid
PubChem CID87576236
Molecular FormulaC21H16BrN3O4
Molecular Weight454.28 g/mol
Exact Mass453.03
IUPAC Namemethyl 2-bromopyridine-4-carboxylate;3-methyl-2-(2-pyridin-3-ylethynyl)pyridine-4-carboxylic acid
SMILESCOC(=O)c1ccnc(Br)c1.Cc1c(C(=O)O)ccnc1C#Cc1cccnc1
InChIInChI=1S/C14H10N2O2.C7H6BrNO2/c1-10-12(14(17)18)6-8-16-13(10)5-4-11-3-2-7-15-9-11;1-11-7(10)5-2-3-9-6(8)4-5/h2-3,6-9H,1H3,(H,17,18);2-4H,1H3
InChIKeyNXUIYSDITJXUHF-UHFFFAOYSA-N
XLogP3.51
TPSA102.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.28
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-bromopyridine-4-carboxylate;3-methyl-2-(2-pyridin-3-ylethynyl)pyridine-4-carboxylic acid?
The IUPAC name of methyl 2-bromopyridine-4-carboxylate;3-methyl-2-(2-pyridin-3-ylethynyl)pyridine-4-carboxylic acid (CID 87576236) is methyl 2-bromopyridine-4-carboxylate;3-methyl-2-(2-pyridin-3-ylethynyl)pyridine-4-carboxylic acid.
What is the SMILES notation for methyl 2-bromopyridine-4-carboxylate;3-methyl-2-(2-pyridin-3-ylethynyl)pyridine-4-carboxylic acid?
The canonical SMILES for methyl 2-bromopyridine-4-carboxylate;3-methyl-2-(2-pyridin-3-ylethynyl)pyridine-4-carboxylic acid is COC(=O)c1ccnc(Br)c1.Cc1c(C(=O)O)ccnc1C#Cc1cccnc1.
What is the InChIKey of methyl 2-bromopyridine-4-carboxylate;3-methyl-2-(2-pyridin-3-ylethynyl)pyridine-4-carboxylic acid?
The InChIKey is NXUIYSDITJXUHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O2.C7H6BrNO2/c1-10-12(14(17)18)6-8-16-13(10)5-4-11-3-2-7-15-9-11;1-11-7(10)5-2-3-9-6(8)4-5/h2-3,6-9H,1H3,(H,17,18);2-4H,1H3.
What are the key properties of methyl 2-bromopyridine-4-carboxylate;3-methyl-2-(2-pyridin-3-ylethynyl)pyridine-4-carboxylic acid?
methyl 2-bromopyridine-4-carboxylate;3-methyl-2-(2-pyridin-3-ylethynyl)pyridine-4-carboxylic acid has a molecular weight of 454.28 g/mol, XLogP of 3.51, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromopyridine-4-carboxylate;3-methyl-2-(2-pyridin-3-ylethynyl)pyridine-4-carboxylic acid is sourced from PubChem (CID 87576236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).