methyl 6-bromo-5-prop-2-enoxypyridine-2-carboxylate

C10H10BrNO3 — CID 23657913

IUPACmethyl 6-bromo-5-prop-2-enoxypyridine-2-carboxylate
SMILESC=CCOc1ccc(C(=O)OC)nc1Br
InChIInChI=1S/C10H10BrNO3/c1-3-6-15-8-5-4-7(10(13)14-2)12-9(8)11/h3-5H,1,6H2,2H3
InChIKeyYKWPRBVIVXOBLW-UHFFFAOYSA-N
MW272.10 g/mol
LogP2.20
Rot. Bonds4

About methyl 6-bromo-5-prop-2-enoxypyridine-2-carboxylate

methyl 6-bromo-5-prop-2-enoxypyridine-2-carboxylate (PubChem CID 23657913) has the molecular formula C10H10BrNO3 and a molecular weight of 272.10 g/mol. Its IUPAC name is methyl 6-bromo-5-prop-2-enoxypyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-bromo-5-prop-2-enoxypyridine-2-carboxylate
PubChem CID23657913
Molecular FormulaC10H10BrNO3
Molecular Weight272.10 g/mol
Exact Mass270.98
IUPAC Namemethyl 6-bromo-5-prop-2-enoxypyridine-2-carboxylate
SMILESC=CCOc1ccc(C(=O)OC)nc1Br
InChIInChI=1S/C10H10BrNO3/c1-3-6-15-8-5-4-7(10(13)14-2)12-9(8)11/h3-5H,1,6H2,2H3
InChIKeyYKWPRBVIVXOBLW-UHFFFAOYSA-N
XLogP2.20
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.10
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 6-bromo-5-prop-2-enoxypyridine-2-carboxylate?
The IUPAC name of methyl 6-bromo-5-prop-2-enoxypyridine-2-carboxylate (CID 23657913) is methyl 6-bromo-5-prop-2-enoxypyridine-2-carboxylate.
What is the SMILES notation for methyl 6-bromo-5-prop-2-enoxypyridine-2-carboxylate?
The canonical SMILES for methyl 6-bromo-5-prop-2-enoxypyridine-2-carboxylate is C=CCOc1ccc(C(=O)OC)nc1Br.
What is the InChIKey of methyl 6-bromo-5-prop-2-enoxypyridine-2-carboxylate?
The InChIKey is YKWPRBVIVXOBLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrNO3/c1-3-6-15-8-5-4-7(10(13)14-2)12-9(8)11/h3-5H,1,6H2,2H3.
What are the key properties of methyl 6-bromo-5-prop-2-enoxypyridine-2-carboxylate?
methyl 6-bromo-5-prop-2-enoxypyridine-2-carboxylate has a molecular weight of 272.10 g/mol, XLogP of 2.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-bromo-5-prop-2-enoxypyridine-2-carboxylate is sourced from PubChem (CID 23657913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).