methyl 2-(aminomethyl)-5-chloro-6-hydroxy-1-benzofuran-7-carboxylate

C11H10ClNO4 — CID 164866492

IUPACmethyl 2-(aminomethyl)-5-chloro-6-hydroxy-1-benzofuran-7-carboxylate
SMILESCOC(=O)c1c(O)c(Cl)cc2cc(CN)oc12
InChIInChI=1S/C11H10ClNO4/c1-16-11(15)8-9(14)7(12)3-5-2-6(4-13)17-10(5)8/h2-3,14H,4,13H2,1H3
InChIKeyIGEDXNXKQMCHSE-UHFFFAOYSA-N
MW255.66 g/mol
LogP2.04
Rot. Bonds2

About methyl 2-(aminomethyl)-5-chloro-6-hydroxy-1-benzofuran-7-carboxylate

methyl 2-(aminomethyl)-5-chloro-6-hydroxy-1-benzofuran-7-carboxylate (PubChem CID 164866492) has the molecular formula C11H10ClNO4 and a molecular weight of 255.66 g/mol. Its IUPAC name is methyl 2-(aminomethyl)-5-chloro-6-hydroxy-1-benzofuran-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-(aminomethyl)-5-chloro-6-hydroxy-1-benzofuran-7-carboxylate
PubChem CID164866492
Molecular FormulaC11H10ClNO4
Molecular Weight255.66 g/mol
Exact Mass255.03
IUPAC Namemethyl 2-(aminomethyl)-5-chloro-6-hydroxy-1-benzofuran-7-carboxylate
SMILESCOC(=O)c1c(O)c(Cl)cc2cc(CN)oc12
InChIInChI=1S/C11H10ClNO4/c1-16-11(15)8-9(14)7(12)3-5-2-6(4-13)17-10(5)8/h2-3,14H,4,13H2,1H3
InChIKeyIGEDXNXKQMCHSE-UHFFFAOYSA-N
XLogP2.04
TPSA85.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.66
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(aminomethyl)-5-chloro-6-hydroxy-1-benzofuran-7-carboxylate?
The IUPAC name of methyl 2-(aminomethyl)-5-chloro-6-hydroxy-1-benzofuran-7-carboxylate (CID 164866492) is methyl 2-(aminomethyl)-5-chloro-6-hydroxy-1-benzofuran-7-carboxylate.
What is the SMILES notation for methyl 2-(aminomethyl)-5-chloro-6-hydroxy-1-benzofuran-7-carboxylate?
The canonical SMILES for methyl 2-(aminomethyl)-5-chloro-6-hydroxy-1-benzofuran-7-carboxylate is COC(=O)c1c(O)c(Cl)cc2cc(CN)oc12.
What is the InChIKey of methyl 2-(aminomethyl)-5-chloro-6-hydroxy-1-benzofuran-7-carboxylate?
The InChIKey is IGEDXNXKQMCHSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO4/c1-16-11(15)8-9(14)7(12)3-5-2-6(4-13)17-10(5)8/h2-3,14H,4,13H2,1H3.
What are the key properties of methyl 2-(aminomethyl)-5-chloro-6-hydroxy-1-benzofuran-7-carboxylate?
methyl 2-(aminomethyl)-5-chloro-6-hydroxy-1-benzofuran-7-carboxylate has a molecular weight of 255.66 g/mol, XLogP of 2.04, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(aminomethyl)-5-chloro-6-hydroxy-1-benzofuran-7-carboxylate is sourced from PubChem (CID 164866492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).