methyl 7-amino-2-bromo-1-benzofuran-5-carboxylate

C10H8BrNO3 — CID 83920390

IUPACmethyl 7-amino-2-bromo-1-benzofuran-5-carboxylate
SMILESCOC(=O)c1cc(N)c2oc(Br)cc2c1
InChIInChI=1S/C10H8BrNO3/c1-14-10(13)6-2-5-4-8(11)15-9(5)7(12)3-6/h2-4H,12H2,1H3
InChIKeyHUNQSQAKJXTQCQ-UHFFFAOYSA-N
MW270.08 g/mol
LogP2.56
Rot. Bonds1

About methyl 7-amino-2-bromo-1-benzofuran-5-carboxylate

methyl 7-amino-2-bromo-1-benzofuran-5-carboxylate (PubChem CID 83920390) has the molecular formula C10H8BrNO3 and a molecular weight of 270.08 g/mol. Its IUPAC name is methyl 7-amino-2-bromo-1-benzofuran-5-carboxylate.

Molecular Properties

Compound Namemethyl 7-amino-2-bromo-1-benzofuran-5-carboxylate
PubChem CID83920390
Molecular FormulaC10H8BrNO3
Molecular Weight270.08 g/mol
Exact Mass268.97
IUPAC Namemethyl 7-amino-2-bromo-1-benzofuran-5-carboxylate
SMILESCOC(=O)c1cc(N)c2oc(Br)cc2c1
InChIInChI=1S/C10H8BrNO3/c1-14-10(13)6-2-5-4-8(11)15-9(5)7(12)3-6/h2-4H,12H2,1H3
InChIKeyHUNQSQAKJXTQCQ-UHFFFAOYSA-N
XLogP2.56
TPSA65.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.08
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-amino-5-methoxy-4-methylbenzoate
CID 14760985
methyl 3-amino-4-bromo-5-(trifluoromethyl)benzoate
CID 131398772
methyl 3-amino-4-bromo-5-nitrobenzoate
CID 11196615
methyl 7-bromo-2,3-dihydro-1-benzofuran-5-carboxylate
CID 131617097
methyl 7-amino-1-methylindole-5-carboxylate
CID 118394722
7-bromo-1-benzofuran-5-carboxamide;methyl 7-bromo-1-benzofuran-5-carboxylate
CID 159868625
methyl 3-amino-4-[2-(2-amino-4-methoxycarbonylphenyl)ethenyl]benzoate
CID 91202728
dimethyl 2,6-dibromobenzene-1,4-dicarboxylate
CID 23245049
methyl 5-bromo-7-methyl-1-benzofuran-2-carboxylate
CID 131285670
methyl 8-amino-1,2,3,4-tetrahydroquinoxaline-6-carboxylate
CID 138491920
methyl 5-bromo-3-formylfuran-2-carboxylate
CID 84696274
methyl 4-amino-6-cyanonaphthalene-2-carboxylate
CID 18680096

Frequently Asked Questions

What is the IUPAC name of methyl 7-amino-2-bromo-1-benzofuran-5-carboxylate?
The IUPAC name of methyl 7-amino-2-bromo-1-benzofuran-5-carboxylate (CID 83920390) is methyl 7-amino-2-bromo-1-benzofuran-5-carboxylate.
What is the SMILES notation for methyl 7-amino-2-bromo-1-benzofuran-5-carboxylate?
The canonical SMILES for methyl 7-amino-2-bromo-1-benzofuran-5-carboxylate is COC(=O)c1cc(N)c2oc(Br)cc2c1.
What is the InChIKey of methyl 7-amino-2-bromo-1-benzofuran-5-carboxylate?
The InChIKey is HUNQSQAKJXTQCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrNO3/c1-14-10(13)6-2-5-4-8(11)15-9(5)7(12)3-6/h2-4H,12H2,1H3.
What are the key properties of methyl 7-amino-2-bromo-1-benzofuran-5-carboxylate?
methyl 7-amino-2-bromo-1-benzofuran-5-carboxylate has a molecular weight of 270.08 g/mol, XLogP of 2.56, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-amino-2-bromo-1-benzofuran-5-carboxylate is sourced from PubChem (CID 83920390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).