methyl 3-acetamido-5-chloro-1-benzofuran-2-carboxylate

C12H10ClNO4 — CID 798823

IUPACmethyl 3-acetamido-5-chloro-1-benzofuran-2-carboxylate
SMILESCOC(=O)c1oc2ccc(Cl)cc2c1NC(C)=O
InChIInChI=1S/C12H10ClNO4/c1-6(15)14-10-8-5-7(13)3-4-9(8)18-11(10)12(16)17-2/h3-5H,1-2H3,(H,14,15)
InChIKeyLCVNFUOIXPMOHT-UHFFFAOYSA-N
MW267.67 g/mol
LogP2.83
Rot. Bonds2

About methyl 3-acetamido-5-chloro-1-benzofuran-2-carboxylate

methyl 3-acetamido-5-chloro-1-benzofuran-2-carboxylate (PubChem CID 798823) has the molecular formula C12H10ClNO4 and a molecular weight of 267.67 g/mol. Its IUPAC name is methyl 3-acetamido-5-chloro-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-acetamido-5-chloro-1-benzofuran-2-carboxylate
PubChem CID798823
Molecular FormulaC12H10ClNO4
Molecular Weight267.67 g/mol
Exact Mass267.03
IUPAC Namemethyl 3-acetamido-5-chloro-1-benzofuran-2-carboxylate
SMILESCOC(=O)c1oc2ccc(Cl)cc2c1NC(C)=O
InChIInChI=1S/C12H10ClNO4/c1-6(15)14-10-8-5-7(13)3-4-9(8)18-11(10)12(16)17-2/h3-5H,1-2H3,(H,14,15)
InChIKeyLCVNFUOIXPMOHT-UHFFFAOYSA-N
XLogP2.83
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.67
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 3-acetamido-5-chloro-1-benzofuran-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-acetamido-5-chloro-1-benzofuran-2-carboxylate?
The IUPAC name of methyl 3-acetamido-5-chloro-1-benzofuran-2-carboxylate (CID 798823) is methyl 3-acetamido-5-chloro-1-benzofuran-2-carboxylate.
What is the SMILES notation for methyl 3-acetamido-5-chloro-1-benzofuran-2-carboxylate?
The canonical SMILES for methyl 3-acetamido-5-chloro-1-benzofuran-2-carboxylate is COC(=O)c1oc2ccc(Cl)cc2c1NC(C)=O.
What is the InChIKey of methyl 3-acetamido-5-chloro-1-benzofuran-2-carboxylate?
The InChIKey is LCVNFUOIXPMOHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClNO4/c1-6(15)14-10-8-5-7(13)3-4-9(8)18-11(10)12(16)17-2/h3-5H,1-2H3,(H,14,15).
What are the key properties of methyl 3-acetamido-5-chloro-1-benzofuran-2-carboxylate?
methyl 3-acetamido-5-chloro-1-benzofuran-2-carboxylate has a molecular weight of 267.67 g/mol, XLogP of 2.83, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-acetamido-5-chloro-1-benzofuran-2-carboxylate is sourced from PubChem (CID 798823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).