methyl (Z)-4-(3-bromo-2-oxo-1-pyridinyl)-2-ethylbut-2-enoate

C12H14BrNO3 — CID 114760309

IUPACmethyl (Z)-4-(3-bromo-2-oxo-1-pyridinyl)-2-ethylbut-2-enoate
SMILESCC/C(=C/Cn1cccc(Br)c1=O)C(=O)OC
InChIInChI=1S/C12H14BrNO3/c1-3-9(12(16)17-2)6-8-14-7-4-5-10(13)11(14)15/h4-7H,3,8H2,1-2H3/b9-6-
InChIKeyBLBSVXHXTGIGTH-TWGQIWQCSA-N
MW300.15 g/mol
LogP2.12
Rot. Bonds4

About methyl (Z)-4-(3-bromo-2-oxo-1-pyridinyl)-2-ethylbut-2-enoate

methyl (Z)-4-(3-bromo-2-oxo-1-pyridinyl)-2-ethylbut-2-enoate (PubChem CID 114760309) has the molecular formula C12H14BrNO3 and a molecular weight of 300.15 g/mol. Its IUPAC name is methyl (Z)-4-(3-bromo-2-oxo-1-pyridinyl)-2-ethylbut-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-4-(3-bromo-2-oxo-1-pyridinyl)-2-ethylbut-2-enoate
PubChem CID114760309
Molecular FormulaC12H14BrNO3
Molecular Weight300.15 g/mol
Exact Mass299.02
IUPAC Namemethyl (Z)-4-(3-bromo-2-oxo-1-pyridinyl)-2-ethylbut-2-enoate
SMILESCC/C(=C/Cn1cccc(Br)c1=O)C(=O)OC
InChIInChI=1S/C12H14BrNO3/c1-3-9(12(16)17-2)6-8-14-7-4-5-10(13)11(14)15/h4-7H,3,8H2,1-2H3/b9-6-
InChIKeyBLBSVXHXTGIGTH-TWGQIWQCSA-N
XLogP2.12
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 ≤ 52.12
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 (Z)-4-(3-bromo-2-oxo-1-pyridinyl)-2-ethylbut-2-enoate?
The IUPAC name of methyl (Z)-4-(3-bromo-2-oxo-1-pyridinyl)-2-ethylbut-2-enoate (CID 114760309) is methyl (Z)-4-(3-bromo-2-oxo-1-pyridinyl)-2-ethylbut-2-enoate.
What is the SMILES notation for methyl (Z)-4-(3-bromo-2-oxo-1-pyridinyl)-2-ethylbut-2-enoate?
The canonical SMILES for methyl (Z)-4-(3-bromo-2-oxo-1-pyridinyl)-2-ethylbut-2-enoate is CC/C(=C/Cn1cccc(Br)c1=O)C(=O)OC.
What is the InChIKey of methyl (Z)-4-(3-bromo-2-oxo-1-pyridinyl)-2-ethylbut-2-enoate?
The InChIKey is BLBSVXHXTGIGTH-TWGQIWQCSA-N. The full InChI is InChI=1S/C12H14BrNO3/c1-3-9(12(16)17-2)6-8-14-7-4-5-10(13)11(14)15/h4-7H,3,8H2,1-2H3/b9-6-.
What are the key properties of methyl (Z)-4-(3-bromo-2-oxo-1-pyridinyl)-2-ethylbut-2-enoate?
methyl (Z)-4-(3-bromo-2-oxo-1-pyridinyl)-2-ethylbut-2-enoate has a molecular weight of 300.15 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-4-(3-bromo-2-oxo-1-pyridinyl)-2-ethylbut-2-enoate is sourced from PubChem (CID 114760309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).