methyl (E)-4-(5-bromo-3-methyl-2-oxo-1-pyridinyl)-2-methylbut-2-enoate

C12H14BrNO3 — CID 83129995

IUPACmethyl (E)-4-(5-bromo-3-methyl-2-oxo-1-pyridinyl)-2-methylbut-2-enoate
SMILESCOC(=O)/C(C)=C/Cn1cc(Br)cc(C)c1=O
InChIInChI=1S/C12H14BrNO3/c1-8(12(16)17-3)4-5-14-7-10(13)6-9(2)11(14)15/h4,6-7H,5H2,1-3H3/b8-4+
InChIKeyRMVDFAOUBUWTQH-XBXARRHUSA-N
MW300.15 g/mol
LogP2.04
Rot. Bonds3

About methyl (E)-4-(5-bromo-3-methyl-2-oxo-1-pyridinyl)-2-methylbut-2-enoate

methyl (E)-4-(5-bromo-3-methyl-2-oxo-1-pyridinyl)-2-methylbut-2-enoate (PubChem CID 83129995) has the molecular formula C12H14BrNO3 and a molecular weight of 300.15 g/mol. Its IUPAC name is methyl (E)-4-(5-bromo-3-methyl-2-oxo-1-pyridinyl)-2-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-(5-bromo-3-methyl-2-oxo-1-pyridinyl)-2-methylbut-2-enoate
PubChem CID83129995
Molecular FormulaC12H14BrNO3
Molecular Weight300.15 g/mol
Exact Mass299.02
IUPAC Namemethyl (E)-4-(5-bromo-3-methyl-2-oxo-1-pyridinyl)-2-methylbut-2-enoate
SMILESCOC(=O)/C(C)=C/Cn1cc(Br)cc(C)c1=O
InChIInChI=1S/C12H14BrNO3/c1-8(12(16)17-3)4-5-14-7-10(13)6-9(2)11(14)15/h4,6-7H,5H2,1-3H3/b8-4+
InChIKeyRMVDFAOUBUWTQH-XBXARRHUSA-N
XLogP2.04
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
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 methyl (E)-4-(5-bromo-3-methyl-2-oxo-1-pyridinyl)-2-methylbut-2-enoate?
The IUPAC name of methyl (E)-4-(5-bromo-3-methyl-2-oxo-1-pyridinyl)-2-methylbut-2-enoate (CID 83129995) is methyl (E)-4-(5-bromo-3-methyl-2-oxo-1-pyridinyl)-2-methylbut-2-enoate.
What is the SMILES notation for methyl (E)-4-(5-bromo-3-methyl-2-oxo-1-pyridinyl)-2-methylbut-2-enoate?
The canonical SMILES for methyl (E)-4-(5-bromo-3-methyl-2-oxo-1-pyridinyl)-2-methylbut-2-enoate is COC(=O)/C(C)=C/Cn1cc(Br)cc(C)c1=O.
What is the InChIKey of methyl (E)-4-(5-bromo-3-methyl-2-oxo-1-pyridinyl)-2-methylbut-2-enoate?
The InChIKey is RMVDFAOUBUWTQH-XBXARRHUSA-N. The full InChI is InChI=1S/C12H14BrNO3/c1-8(12(16)17-3)4-5-14-7-10(13)6-9(2)11(14)15/h4,6-7H,5H2,1-3H3/b8-4+.
What are the key properties of methyl (E)-4-(5-bromo-3-methyl-2-oxo-1-pyridinyl)-2-methylbut-2-enoate?
methyl (E)-4-(5-bromo-3-methyl-2-oxo-1-pyridinyl)-2-methylbut-2-enoate has a molecular weight of 300.15 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-(5-bromo-3-methyl-2-oxo-1-pyridinyl)-2-methylbut-2-enoate is sourced from PubChem (CID 83129995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).