4-(3-amino-5-chloro-1-benzofuran-2-yl)-4-oxobutanoic acid

C12H10ClNO4 — CID 606732

IUPAC4-(3-amino-5-chloro-1-benzofuran-2-yl)-4-oxobutanoic acid
SMILESNc1c(C(=O)CCC(=O)O)oc2ccc(Cl)cc12
InChIInChI=1S/C12H10ClNO4/c13-6-1-3-9-7(5-6)11(14)12(18-9)8(15)2-4-10(16)17/h1,3,5H,2,4,14H2,(H,16,17)
InChIKeyOYWVJYAUHLAGJC-UHFFFAOYSA-N
MW267.67 g/mol
LogP2.72
Rot. Bonds4

About 4-(3-amino-5-chloro-1-benzofuran-2-yl)-4-oxobutanoic acid

4-(3-amino-5-chloro-1-benzofuran-2-yl)-4-oxobutanoic acid (PubChem CID 606732) has the molecular formula C12H10ClNO4 and a molecular weight of 267.67 g/mol. Its IUPAC name is 4-(3-amino-5-chloro-1-benzofuran-2-yl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(3-amino-5-chloro-1-benzofuran-2-yl)-4-oxobutanoic acid
PubChem CID606732
Molecular FormulaC12H10ClNO4
Molecular Weight267.67 g/mol
Exact Mass267.03
IUPAC Name4-(3-amino-5-chloro-1-benzofuran-2-yl)-4-oxobutanoic acid
SMILESNc1c(C(=O)CCC(=O)O)oc2ccc(Cl)cc12
InChIInChI=1S/C12H10ClNO4/c13-6-1-3-9-7(5-6)11(14)12(18-9)8(15)2-4-10(16)17/h1,3,5H,2,4,14H2,(H,16,17)
InChIKeyOYWVJYAUHLAGJC-UHFFFAOYSA-N
XLogP2.72
TPSA93.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.67
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 3-aminobenzofuran-2-carboxylate
CID 2063537
3-Amino-5-chloro-1-benzofuran-2-carboxamide
CID 610852
(3-Amino-1-benzofuran-2-yl)(4-chlorophenyl)methanone
CID 623089
Ethyl 3-acetamido-5-chloro-1-benzofuran-2-carboxylate
CID 687120
Methyl 3-amino-5-chloro-1-benzofuran-2-carboxylate
CID 614424
Methyl 3-amino-1-benzofuran-2-carboxylate
CID 674268
Ethyl 3-amino-5-chlorobenzofuran-2-carboxylate
CID 617363
Methyl 4-(3-amino-5-methoxy-1-benzofuran-2-yl)-4-oxobutanoate
CID 906295
4-(3-Amino-5-methoxy-1-benzofuran-2-yl)-4-oxobutanoic acid
CID 1505270
Methyl 3-acetamido-5-chloro-1-benzofuran-2-carboxylate
CID 798823
3-Acetamido-5-chloro-2-benzofurancarboxylic acid
CID 646952
Methyl 4-(3-amino-1-benzofuran-2-yl)-4-oxobutanoate
CID 649591

Frequently Asked Questions

What is the IUPAC name of 4-(3-amino-5-chloro-1-benzofuran-2-yl)-4-oxobutanoic acid?
The IUPAC name of 4-(3-amino-5-chloro-1-benzofuran-2-yl)-4-oxobutanoic acid (CID 606732) is 4-(3-amino-5-chloro-1-benzofuran-2-yl)-4-oxobutanoic acid.
What is the SMILES notation for 4-(3-amino-5-chloro-1-benzofuran-2-yl)-4-oxobutanoic acid?
The canonical SMILES for 4-(3-amino-5-chloro-1-benzofuran-2-yl)-4-oxobutanoic acid is Nc1c(C(=O)CCC(=O)O)oc2ccc(Cl)cc12.
What is the InChIKey of 4-(3-amino-5-chloro-1-benzofuran-2-yl)-4-oxobutanoic acid?
The InChIKey is OYWVJYAUHLAGJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClNO4/c13-6-1-3-9-7(5-6)11(14)12(18-9)8(15)2-4-10(16)17/h1,3,5H,2,4,14H2,(H,16,17).
What are the key properties of 4-(3-amino-5-chloro-1-benzofuran-2-yl)-4-oxobutanoic acid?
4-(3-amino-5-chloro-1-benzofuran-2-yl)-4-oxobutanoic acid has a molecular weight of 267.67 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-amino-5-chloro-1-benzofuran-2-yl)-4-oxobutanoic acid is sourced from PubChem (CID 606732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).