6-chloro-7-(2,3-dihydroxypropylamino)-3H-2-benzofuran-1-one

C11H12ClNO4 — CID 168595615

IUPAC6-chloro-7-(2,3-dihydroxypropylamino)-3H-2-benzofuran-1-one
SMILESO=C1OCc2ccc(Cl)c(NCC(O)CO)c21
InChIInChI=1S/C11H12ClNO4/c12-8-2-1-6-5-17-11(16)9(6)10(8)13-3-7(15)4-14/h1-2,7,13-15H,3-5H2
InChIKeyJILKDJJNWYKZSX-UHFFFAOYSA-N
MW257.67 g/mol
LogP0.78
Rot. Bonds4

About 6-chloro-7-(2,3-dihydroxypropylamino)-3H-2-benzofuran-1-one

6-chloro-7-(2,3-dihydroxypropylamino)-3H-2-benzofuran-1-one (PubChem CID 168595615) has the molecular formula C11H12ClNO4 and a molecular weight of 257.67 g/mol. Its IUPAC name is 6-chloro-7-(2,3-dihydroxypropylamino)-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name6-chloro-7-(2,3-dihydroxypropylamino)-3H-2-benzofuran-1-one
PubChem CID168595615
Molecular FormulaC11H12ClNO4
Molecular Weight257.67 g/mol
Exact Mass257.05
IUPAC Name6-chloro-7-(2,3-dihydroxypropylamino)-3H-2-benzofuran-1-one
SMILESO=C1OCc2ccc(Cl)c(NCC(O)CO)c21
InChIInChI=1S/C11H12ClNO4/c12-8-2-1-6-5-17-11(16)9(6)10(8)13-3-7(15)4-14/h1-2,7,13-15H,3-5H2
InChIKeyJILKDJJNWYKZSX-UHFFFAOYSA-N
XLogP0.78
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.67
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-(2,3-dihydroxypropylamino)-3H-2-benzofuran-1-one?
The IUPAC name of 6-chloro-7-(2,3-dihydroxypropylamino)-3H-2-benzofuran-1-one (CID 168595615) is 6-chloro-7-(2,3-dihydroxypropylamino)-3H-2-benzofuran-1-one.
What is the SMILES notation for 6-chloro-7-(2,3-dihydroxypropylamino)-3H-2-benzofuran-1-one?
The canonical SMILES for 6-chloro-7-(2,3-dihydroxypropylamino)-3H-2-benzofuran-1-one is O=C1OCc2ccc(Cl)c(NCC(O)CO)c21.
What is the InChIKey of 6-chloro-7-(2,3-dihydroxypropylamino)-3H-2-benzofuran-1-one?
The InChIKey is JILKDJJNWYKZSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO4/c12-8-2-1-6-5-17-11(16)9(6)10(8)13-3-7(15)4-14/h1-2,7,13-15H,3-5H2.
What are the key properties of 6-chloro-7-(2,3-dihydroxypropylamino)-3H-2-benzofuran-1-one?
6-chloro-7-(2,3-dihydroxypropylamino)-3H-2-benzofuran-1-one has a molecular weight of 257.67 g/mol, XLogP of 0.78, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-(2,3-dihydroxypropylamino)-3H-2-benzofuran-1-one is sourced from PubChem (CID 168595615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).