5-amino-3H-2-benzofuran-1-one

C8H7NO2 — CID 720669

IUPAC5-amino-3H-2-benzofuran-1-one
SMILESNc1ccc2c(c1)COC2=O
InChIInChI=1S/C8H7NO2/c9-6-1-2-7-5(3-6)4-11-8(7)10/h1-3H,4,9H2
InChIKeyISMUWQMUWFPFBZ-UHFFFAOYSA-N
MW149.15 g/mol
LogP0.94
Rot. Bonds

About 5-amino-3H-2-benzofuran-1-one

5-amino-3H-2-benzofuran-1-one (PubChem CID 720669) has the molecular formula C8H7NO2 and a molecular weight of 149.15 g/mol. Its IUPAC name is 5-amino-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name5-amino-3H-2-benzofuran-1-one
PubChem CID720669
Molecular FormulaC8H7NO2
Molecular Weight149.15 g/mol
Exact Mass149.05
IUPAC Name5-amino-3H-2-benzofuran-1-one
SMILESNc1ccc2c(c1)COC2=O
InChIInChI=1S/C8H7NO2/c9-6-1-2-7-5(3-6)4-11-8(7)10/h1-3H,4,9H2
InChIKeyISMUWQMUWFPFBZ-UHFFFAOYSA-N
XLogP0.94
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.15
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3H-2-benzofuran-1-one?
The IUPAC name of 5-amino-3H-2-benzofuran-1-one (CID 720669) is 5-amino-3H-2-benzofuran-1-one.
What is the SMILES notation for 5-amino-3H-2-benzofuran-1-one?
The canonical SMILES for 5-amino-3H-2-benzofuran-1-one is Nc1ccc2c(c1)COC2=O.
What is the InChIKey of 5-amino-3H-2-benzofuran-1-one?
The InChIKey is ISMUWQMUWFPFBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO2/c9-6-1-2-7-5(3-6)4-11-8(7)10/h1-3H,4,9H2.
What are the key properties of 5-amino-3H-2-benzofuran-1-one?
5-amino-3H-2-benzofuran-1-one has a molecular weight of 149.15 g/mol, XLogP of 0.94, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3H-2-benzofuran-1-one is sourced from PubChem (CID 720669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).