ethyl 3-acetamido-5-bromo-1-benzofuran-2-carboxylate

C13H12BrNO4 — CID 757717

IUPACethyl 3-acetamido-5-bromo-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccc(Br)cc2c1NC(C)=O
InChIInChI=1S/C13H12BrNO4/c1-3-18-13(17)12-11(15-7(2)16)9-6-8(14)4-5-10(9)19-12/h4-6H,3H2,1-2H3,(H,15,16)
InChIKeyHZWOVONKBRHZSO-UHFFFAOYSA-N
MW326.15 g/mol
LogP3.33
Rot. Bonds3

About ethyl 3-acetamido-5-bromo-1-benzofuran-2-carboxylate

ethyl 3-acetamido-5-bromo-1-benzofuran-2-carboxylate (PubChem CID 757717) has the molecular formula C13H12BrNO4 and a molecular weight of 326.15 g/mol. Its IUPAC name is ethyl 3-acetamido-5-bromo-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-acetamido-5-bromo-1-benzofuran-2-carboxylate
PubChem CID757717
Molecular FormulaC13H12BrNO4
Molecular Weight326.15 g/mol
Exact Mass324.99
IUPAC Nameethyl 3-acetamido-5-bromo-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccc(Br)cc2c1NC(C)=O
InChIInChI=1S/C13H12BrNO4/c1-3-18-13(17)12-11(15-7(2)16)9-6-8(14)4-5-10(9)19-12/h4-6H,3H2,1-2H3,(H,15,16)
InChIKeyHZWOVONKBRHZSO-UHFFFAOYSA-N
XLogP3.33
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.15
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 5-bromo-3-hydroxy-1-benzofuran-2-carboxylate
CID 123486915
ethyl 5-bromo-3-(3-piperidin-1-ylpropanoylamino)-1-benzofuran-2-carboxylate
CID 566805
2-ethoxyethyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate
CID 55354978
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate
CID 3958589
butyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate
CID 78915211
ethyl 5-bromo-3-[[(2E,4E)-hexa-2,4-dienoyl]oxymethyl]-1-benzofuran-2-carboxylate
CID 7542606
ethyl 5-bromo-3-[(N'-methylcarbamimidoyl)sulfanylmethyl]-1-benzofuran-2-carboxylate
CID 8776317
ethyl 5-bromo-3-[[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-1-benzofuran-2-carboxylate
CID 8899004
3-cyanopropyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate
CID 39903155
(5-bromo-2-ethoxycarbonyl-1-benzofuran-3-yl)methyl-[(1R)-1-phenylethyl]azanium
CID 8897645
[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate
CID 55305723
N-(2-acetyl-5-bromo-1-benzofuran-3-yl)-2-cyano-3-oxobutanamide
CID 91383887

Frequently Asked Questions

What is the IUPAC name of ethyl 3-acetamido-5-bromo-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl 3-acetamido-5-bromo-1-benzofuran-2-carboxylate (CID 757717) is ethyl 3-acetamido-5-bromo-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl 3-acetamido-5-bromo-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl 3-acetamido-5-bromo-1-benzofuran-2-carboxylate is CCOC(=O)c1oc2ccc(Br)cc2c1NC(C)=O.
What is the InChIKey of ethyl 3-acetamido-5-bromo-1-benzofuran-2-carboxylate?
The InChIKey is HZWOVONKBRHZSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO4/c1-3-18-13(17)12-11(15-7(2)16)9-6-8(14)4-5-10(9)19-12/h4-6H,3H2,1-2H3,(H,15,16).
What are the key properties of ethyl 3-acetamido-5-bromo-1-benzofuran-2-carboxylate?
ethyl 3-acetamido-5-bromo-1-benzofuran-2-carboxylate has a molecular weight of 326.15 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-acetamido-5-bromo-1-benzofuran-2-carboxylate is sourced from PubChem (CID 757717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).