methyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate;methyl 5-cyano-3-methyl-1-benzofuran-2-carboxylate

C23H18BrNO6 — CID 159710350

IUPACmethyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate;methyl 5-cyano-3-methyl-1-benzofuran-2-carboxylate
SMILESCOC(=O)c1oc2ccc(Br)cc2c1C.COC(=O)c1oc2ccc(C#N)cc2c1C
InChIInChI=1S/C12H9NO3.C11H9BrO3/c1-7-9-5-8(6-13)3-4-10(9)16-11(7)12(14)15-2;1-6-8-5-7(12)3-4-9(8)15-10(6)11(13)14-2/h3-5H,1-2H3;3-5H,1-2H3
InChIKeyMYTIEIMMXZEYJF-UHFFFAOYSA-N
MW484.30 g/mol
LogP5.69
Rot. Bonds2

About methyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate;methyl 5-cyano-3-methyl-1-benzofuran-2-carboxylate

methyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate;methyl 5-cyano-3-methyl-1-benzofuran-2-carboxylate (PubChem CID 159710350) has the molecular formula C23H18BrNO6 and a molecular weight of 484.30 g/mol. Its IUPAC name is methyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate;methyl 5-cyano-3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate;methyl 5-cyano-3-methyl-1-benzofuran-2-carboxylate
PubChem CID159710350
Molecular FormulaC23H18BrNO6
Molecular Weight484.30 g/mol
Exact Mass483.03
IUPAC Namemethyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate;methyl 5-cyano-3-methyl-1-benzofuran-2-carboxylate
SMILESCOC(=O)c1oc2ccc(Br)cc2c1C.COC(=O)c1oc2ccc(C#N)cc2c1C
InChIInChI=1S/C12H9NO3.C11H9BrO3/c1-7-9-5-8(6-13)3-4-10(9)16-11(7)12(14)15-2;1-6-8-5-7(12)3-4-9(8)15-10(6)11(13)14-2/h3-5H,1-2H3;3-5H,1-2H3
InChIKeyMYTIEIMMXZEYJF-UHFFFAOYSA-N
XLogP5.69
TPSA102.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.30
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate;methyl 5-cyano-3-methyl-1-benzofuran-2-carboxylate with MolForge

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Related Compounds

3-cyanopropyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate
CID 39903155
butyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate
CID 78915211
methyl 4-[(5-bromo-3-methyl-1-benzofuran-2-carbonyl)amino]-3-methylbenzoate
CID 36930678
2-ethoxyethyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate
CID 55354978
methyl 3-[(5-bromo-3-methyl-1-benzofuran-2-carbonyl)amino]-4-chlorobenzoate
CID 18273257
(5-bromo-3-methyl-1-benzofuran-2-yl)-(3-bromophenyl)methanone
CID 28880631
(5-bromofuran-2-yl)-(5-bromo-3-methyl-1-benzofuran-2-yl)methanone
CID 113437676
methyl 5-bromo-6-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 162342579
5-bromo-3-methyl-2-prop-1-en-2-yl-1-benzofuran
CID 143831070
[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate
CID 55305723
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate
CID 3958589
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate
CID 4800746

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate;methyl 5-cyano-3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of methyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate;methyl 5-cyano-3-methyl-1-benzofuran-2-carboxylate (CID 159710350) is methyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate;methyl 5-cyano-3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for methyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate;methyl 5-cyano-3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for methyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate;methyl 5-cyano-3-methyl-1-benzofuran-2-carboxylate is COC(=O)c1oc2ccc(Br)cc2c1C.COC(=O)c1oc2ccc(C#N)cc2c1C.
What is the InChIKey of methyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate;methyl 5-cyano-3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is MYTIEIMMXZEYJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO3.C11H9BrO3/c1-7-9-5-8(6-13)3-4-10(9)16-11(7)12(14)15-2;1-6-8-5-7(12)3-4-9(8)15-10(6)11(13)14-2/h3-5H,1-2H3;3-5H,1-2H3.
What are the key properties of methyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate;methyl 5-cyano-3-methyl-1-benzofuran-2-carboxylate?
methyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate;methyl 5-cyano-3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 484.30 g/mol, XLogP of 5.69, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate;methyl 5-cyano-3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 159710350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).