3-acetamido-5-chloro-1-benzofuran-2-carboxylic acid

C11H8ClNO4 — CID 646952

IUPAC3-acetamido-5-chloro-1-benzofuran-2-carboxylic acid
SMILESCC(=O)Nc1c(C(=O)O)oc2ccc(Cl)cc12
InChIInChI=1S/C11H8ClNO4/c1-5(14)13-9-7-4-6(12)2-3-8(7)17-10(9)11(15)16/h2-4H,1H3,(H,13,14)(H,15,16)
InChIKeyWDSQIXUDTWCQJO-UHFFFAOYSA-N
MW253.64 g/mol
LogP2.74
Rot. Bonds2

About 3-acetamido-5-chloro-1-benzofuran-2-carboxylic acid

3-acetamido-5-chloro-1-benzofuran-2-carboxylic acid (PubChem CID 646952) has the molecular formula C11H8ClNO4 and a molecular weight of 253.64 g/mol. Its IUPAC name is 3-acetamido-5-chloro-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name3-acetamido-5-chloro-1-benzofuran-2-carboxylic acid
PubChem CID646952
Molecular FormulaC11H8ClNO4
Molecular Weight253.64 g/mol
Exact Mass253.01
IUPAC Name3-acetamido-5-chloro-1-benzofuran-2-carboxylic acid
SMILESCC(=O)Nc1c(C(=O)O)oc2ccc(Cl)cc12
InChIInChI=1S/C11H8ClNO4/c1-5(14)13-9-7-4-6(12)2-3-8(7)17-10(9)11(15)16/h2-4H,1H3,(H,13,14)(H,15,16)
InChIKeyWDSQIXUDTWCQJO-UHFFFAOYSA-N
XLogP2.74
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.64
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-acetamido-5-chloro-1-benzofuran-2-carboxylic acid?
The IUPAC name of 3-acetamido-5-chloro-1-benzofuran-2-carboxylic acid (CID 646952) is 3-acetamido-5-chloro-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 3-acetamido-5-chloro-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 3-acetamido-5-chloro-1-benzofuran-2-carboxylic acid is CC(=O)Nc1c(C(=O)O)oc2ccc(Cl)cc12.
What is the InChIKey of 3-acetamido-5-chloro-1-benzofuran-2-carboxylic acid?
The InChIKey is WDSQIXUDTWCQJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClNO4/c1-5(14)13-9-7-4-6(12)2-3-8(7)17-10(9)11(15)16/h2-4H,1H3,(H,13,14)(H,15,16).
What are the key properties of 3-acetamido-5-chloro-1-benzofuran-2-carboxylic acid?
3-acetamido-5-chloro-1-benzofuran-2-carboxylic acid has a molecular weight of 253.64 g/mol, XLogP of 2.74, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-5-chloro-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 646952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).