ethyl 2-[(5-bromo-3-methyl-2-oxo-1-pyridinyl)methyl]prop-2-enoate

C12H14BrNO3 — CID 83130912

IUPACethyl 2-[(5-bromo-3-methyl-2-oxo-1-pyridinyl)methyl]prop-2-enoate
SMILESC=C(Cn1cc(Br)cc(C)c1=O)C(=O)OCC
InChIInChI=1S/C12H14BrNO3/c1-4-17-12(16)9(3)6-14-7-10(13)5-8(2)11(14)15/h5,7H,3-4,6H2,1-2H3
InChIKeyJNOTXFKZORJGHL-UHFFFAOYSA-N
MW300.15 g/mol
LogP2.04
Rot. Bonds4

About ethyl 2-[(5-bromo-3-methyl-2-oxo-1-pyridinyl)methyl]prop-2-enoate

ethyl 2-[(5-bromo-3-methyl-2-oxo-1-pyridinyl)methyl]prop-2-enoate (PubChem CID 83130912) has the molecular formula C12H14BrNO3 and a molecular weight of 300.15 g/mol. Its IUPAC name is ethyl 2-[(5-bromo-3-methyl-2-oxo-1-pyridinyl)methyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[(5-bromo-3-methyl-2-oxo-1-pyridinyl)methyl]prop-2-enoate
PubChem CID83130912
Molecular FormulaC12H14BrNO3
Molecular Weight300.15 g/mol
Exact Mass299.02
IUPAC Nameethyl 2-[(5-bromo-3-methyl-2-oxo-1-pyridinyl)methyl]prop-2-enoate
SMILESC=C(Cn1cc(Br)cc(C)c1=O)C(=O)OCC
InChIInChI=1S/C12H14BrNO3/c1-4-17-12(16)9(3)6-14-7-10(13)5-8(2)11(14)15/h5,7H,3-4,6H2,1-2H3
InChIKeyJNOTXFKZORJGHL-UHFFFAOYSA-N
XLogP2.04
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.15
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5-bromo-3-methyl-2-oxo-1-pyridinyl)methyl]prop-2-enoate?
The IUPAC name of ethyl 2-[(5-bromo-3-methyl-2-oxo-1-pyridinyl)methyl]prop-2-enoate (CID 83130912) is ethyl 2-[(5-bromo-3-methyl-2-oxo-1-pyridinyl)methyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[(5-bromo-3-methyl-2-oxo-1-pyridinyl)methyl]prop-2-enoate?
The canonical SMILES for ethyl 2-[(5-bromo-3-methyl-2-oxo-1-pyridinyl)methyl]prop-2-enoate is C=C(Cn1cc(Br)cc(C)c1=O)C(=O)OCC.
What is the InChIKey of ethyl 2-[(5-bromo-3-methyl-2-oxo-1-pyridinyl)methyl]prop-2-enoate?
The InChIKey is JNOTXFKZORJGHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO3/c1-4-17-12(16)9(3)6-14-7-10(13)5-8(2)11(14)15/h5,7H,3-4,6H2,1-2H3.
What are the key properties of ethyl 2-[(5-bromo-3-methyl-2-oxo-1-pyridinyl)methyl]prop-2-enoate?
ethyl 2-[(5-bromo-3-methyl-2-oxo-1-pyridinyl)methyl]prop-2-enoate has a molecular weight of 300.15 g/mol, XLogP of 2.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5-bromo-3-methyl-2-oxo-1-pyridinyl)methyl]prop-2-enoate is sourced from PubChem (CID 83130912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).