ethyl 2-(4-bromofuran-2-yl)-4-hydroxy-6-oxo-2,3-dihydro-1H-pyridine-5-carboxylate

C12H12BrNO5 — CID 177236765

IUPACethyl 2-(4-bromofuran-2-yl)-4-hydroxy-6-oxo-2,3-dihydro-1H-pyridine-5-carboxylate
SMILESCCOC(=O)C1=C(O)CC(c2cc(Br)co2)NC1=O
InChIInChI=1S/C12H12BrNO5/c1-2-18-12(17)10-8(15)4-7(14-11(10)16)9-3-6(13)5-19-9/h3,5,7,15H,2,4H2,1H3,(H,14,16)
InChIKeyKHBQNWAZWPBROF-UHFFFAOYSA-N
MW330.13 g/mol
LogP1.98
Rot. Bonds3

About ethyl 2-(4-bromofuran-2-yl)-4-hydroxy-6-oxo-2,3-dihydro-1H-pyridine-5-carboxylate

ethyl 2-(4-bromofuran-2-yl)-4-hydroxy-6-oxo-2,3-dihydro-1H-pyridine-5-carboxylate (PubChem CID 177236765) has the molecular formula C12H12BrNO5 and a molecular weight of 330.13 g/mol. Its IUPAC name is ethyl 2-(4-bromofuran-2-yl)-4-hydroxy-6-oxo-2,3-dihydro-1H-pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-bromofuran-2-yl)-4-hydroxy-6-oxo-2,3-dihydro-1H-pyridine-5-carboxylate
PubChem CID177236765
Molecular FormulaC12H12BrNO5
Molecular Weight330.13 g/mol
Exact Mass328.99
IUPAC Nameethyl 2-(4-bromofuran-2-yl)-4-hydroxy-6-oxo-2,3-dihydro-1H-pyridine-5-carboxylate
SMILESCCOC(=O)C1=C(O)CC(c2cc(Br)co2)NC1=O
InChIInChI=1S/C12H12BrNO5/c1-2-18-12(17)10-8(15)4-7(14-11(10)16)9-3-6(13)5-19-9/h3,5,7,15H,2,4H2,1H3,(H,14,16)
InChIKeyKHBQNWAZWPBROF-UHFFFAOYSA-N
XLogP1.98
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.13
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-bromofuran-2-yl)-4-hydroxy-6-oxo-2,3-dihydro-1H-pyridine-5-carboxylate?
The IUPAC name of ethyl 2-(4-bromofuran-2-yl)-4-hydroxy-6-oxo-2,3-dihydro-1H-pyridine-5-carboxylate (CID 177236765) is ethyl 2-(4-bromofuran-2-yl)-4-hydroxy-6-oxo-2,3-dihydro-1H-pyridine-5-carboxylate.
What is the SMILES notation for ethyl 2-(4-bromofuran-2-yl)-4-hydroxy-6-oxo-2,3-dihydro-1H-pyridine-5-carboxylate?
The canonical SMILES for ethyl 2-(4-bromofuran-2-yl)-4-hydroxy-6-oxo-2,3-dihydro-1H-pyridine-5-carboxylate is CCOC(=O)C1=C(O)CC(c2cc(Br)co2)NC1=O.
What is the InChIKey of ethyl 2-(4-bromofuran-2-yl)-4-hydroxy-6-oxo-2,3-dihydro-1H-pyridine-5-carboxylate?
The InChIKey is KHBQNWAZWPBROF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO5/c1-2-18-12(17)10-8(15)4-7(14-11(10)16)9-3-6(13)5-19-9/h3,5,7,15H,2,4H2,1H3,(H,14,16).
What are the key properties of ethyl 2-(4-bromofuran-2-yl)-4-hydroxy-6-oxo-2,3-dihydro-1H-pyridine-5-carboxylate?
ethyl 2-(4-bromofuran-2-yl)-4-hydroxy-6-oxo-2,3-dihydro-1H-pyridine-5-carboxylate has a molecular weight of 330.13 g/mol, XLogP of 1.98, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-bromofuran-2-yl)-4-hydroxy-6-oxo-2,3-dihydro-1H-pyridine-5-carboxylate is sourced from PubChem (CID 177236765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).