methyl 2-[(2-bromo-6-oxo-1-pyridinyl)methyl]prop-2-enoate

C10H10BrNO3 — CID 122202824

IUPACmethyl 2-[(2-bromo-6-oxo-1-pyridinyl)methyl]prop-2-enoate
SMILESC=C(Cn1c(Br)cccc1=O)C(=O)OC
InChIInChI=1S/C10H10BrNO3/c1-7(10(14)15-2)6-12-8(11)4-3-5-9(12)13/h3-5H,1,6H2,2H3
InChIKeyHIXBROJNHYUTMD-UHFFFAOYSA-N
MW272.10 g/mol
LogP1.34
Rot. Bonds3

About methyl 2-[(2-bromo-6-oxo-1-pyridinyl)methyl]prop-2-enoate

methyl 2-[(2-bromo-6-oxo-1-pyridinyl)methyl]prop-2-enoate (PubChem CID 122202824) has the molecular formula C10H10BrNO3 and a molecular weight of 272.10 g/mol. Its IUPAC name is methyl 2-[(2-bromo-6-oxo-1-pyridinyl)methyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[(2-bromo-6-oxo-1-pyridinyl)methyl]prop-2-enoate
PubChem CID122202824
Molecular FormulaC10H10BrNO3
Molecular Weight272.10 g/mol
Exact Mass270.98
IUPAC Namemethyl 2-[(2-bromo-6-oxo-1-pyridinyl)methyl]prop-2-enoate
SMILESC=C(Cn1c(Br)cccc1=O)C(=O)OC
InChIInChI=1S/C10H10BrNO3/c1-7(10(14)15-2)6-12-8(11)4-3-5-9(12)13/h3-5H,1,6H2,2H3
InChIKeyHIXBROJNHYUTMD-UHFFFAOYSA-N
XLogP1.34
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.10
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-bromo-6-oxo-1-pyridinyl)methyl]prop-2-enoate?
The IUPAC name of methyl 2-[(2-bromo-6-oxo-1-pyridinyl)methyl]prop-2-enoate (CID 122202824) is methyl 2-[(2-bromo-6-oxo-1-pyridinyl)methyl]prop-2-enoate.
What is the SMILES notation for methyl 2-[(2-bromo-6-oxo-1-pyridinyl)methyl]prop-2-enoate?
The canonical SMILES for methyl 2-[(2-bromo-6-oxo-1-pyridinyl)methyl]prop-2-enoate is C=C(Cn1c(Br)cccc1=O)C(=O)OC.
What is the InChIKey of methyl 2-[(2-bromo-6-oxo-1-pyridinyl)methyl]prop-2-enoate?
The InChIKey is HIXBROJNHYUTMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrNO3/c1-7(10(14)15-2)6-12-8(11)4-3-5-9(12)13/h3-5H,1,6H2,2H3.
What are the key properties of methyl 2-[(2-bromo-6-oxo-1-pyridinyl)methyl]prop-2-enoate?
methyl 2-[(2-bromo-6-oxo-1-pyridinyl)methyl]prop-2-enoate has a molecular weight of 272.10 g/mol, XLogP of 1.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-bromo-6-oxo-1-pyridinyl)methyl]prop-2-enoate is sourced from PubChem (CID 122202824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).