methyl 2-acetamido-2,3-dihydro-1-benzofuran-7-carboxylate

C12H13NO4 — CID 141354463

IUPACmethyl 2-acetamido-2,3-dihydro-1-benzofuran-7-carboxylate
SMILESCOC(=O)c1cccc2c1OC(NC(C)=O)C2
InChIInChI=1S/C12H13NO4/c1-7(14)13-10-6-8-4-3-5-9(11(8)17-10)12(15)16-2/h3-5,10H,6H2,1-2H3,(H,13,14)
InChIKeyMWKJTDGKKJQXCJ-UHFFFAOYSA-N
MW235.24 g/mol
LogP0.87
Rot. Bonds2

About methyl 2-acetamido-2,3-dihydro-1-benzofuran-7-carboxylate

methyl 2-acetamido-2,3-dihydro-1-benzofuran-7-carboxylate (PubChem CID 141354463) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is methyl 2-acetamido-2,3-dihydro-1-benzofuran-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-acetamido-2,3-dihydro-1-benzofuran-7-carboxylate
PubChem CID141354463
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Namemethyl 2-acetamido-2,3-dihydro-1-benzofuran-7-carboxylate
SMILESCOC(=O)c1cccc2c1OC(NC(C)=O)C2
InChIInChI=1S/C12H13NO4/c1-7(14)13-10-6-8-4-3-5-9(11(8)17-10)12(15)16-2/h3-5,10H,6H2,1-2H3,(H,13,14)
InChIKeyMWKJTDGKKJQXCJ-UHFFFAOYSA-N
XLogP0.87
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 11-hydroxy-6,11-dihydrobenzo[c][1]benzoxepine-4-carboxylate
CID 139748950
methyl 2,5-dihydro-1-benzoxepine-9-carboxylate
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methyl (2S,3S)-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxylate
CID 95905953
methyl (2R,3S)-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxylate
CID 95905951
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di(113C)methyl benzene-1,2-dicarboxylate
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methyl 1-fluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate
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methyl 1,4-benzodioxine-5-carboxylate
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Frequently Asked Questions

What is the IUPAC name of methyl 2-acetamido-2,3-dihydro-1-benzofuran-7-carboxylate?
The IUPAC name of methyl 2-acetamido-2,3-dihydro-1-benzofuran-7-carboxylate (CID 141354463) is methyl 2-acetamido-2,3-dihydro-1-benzofuran-7-carboxylate.
What is the SMILES notation for methyl 2-acetamido-2,3-dihydro-1-benzofuran-7-carboxylate?
The canonical SMILES for methyl 2-acetamido-2,3-dihydro-1-benzofuran-7-carboxylate is COC(=O)c1cccc2c1OC(NC(C)=O)C2.
What is the InChIKey of methyl 2-acetamido-2,3-dihydro-1-benzofuran-7-carboxylate?
The InChIKey is MWKJTDGKKJQXCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c1-7(14)13-10-6-8-4-3-5-9(11(8)17-10)12(15)16-2/h3-5,10H,6H2,1-2H3,(H,13,14).
What are the key properties of methyl 2-acetamido-2,3-dihydro-1-benzofuran-7-carboxylate?
methyl 2-acetamido-2,3-dihydro-1-benzofuran-7-carboxylate has a molecular weight of 235.24 g/mol, XLogP of 0.87, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetamido-2,3-dihydro-1-benzofuran-7-carboxylate is sourced from PubChem (CID 141354463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).