5-(aminomethyl)-3H-2-benzofuran-1-one

C9H9NO2 — CID 118704545

IUPAC5-(aminomethyl)-3H-2-benzofuran-1-one
SMILESNCc1ccc2c(c1)COC2=O
InChIInChI=1S/C9H9NO2/c10-4-6-1-2-8-7(3-6)5-12-9(8)11/h1-3H,4-5,10H2
InChIKeyNQXITLCDIWDXFW-UHFFFAOYSA-N
MW163.18 g/mol
LogP0.82
Rot. Bonds1

About 5-(aminomethyl)-3H-2-benzofuran-1-one

5-(aminomethyl)-3H-2-benzofuran-1-one (PubChem CID 118704545) has the molecular formula C9H9NO2 and a molecular weight of 163.18 g/mol. Its IUPAC name is 5-(aminomethyl)-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name5-(aminomethyl)-3H-2-benzofuran-1-one
PubChem CID118704545
Molecular FormulaC9H9NO2
Molecular Weight163.18 g/mol
Exact Mass163.06
IUPAC Name5-(aminomethyl)-3H-2-benzofuran-1-one
SMILESNCc1ccc2c(c1)COC2=O
InChIInChI=1S/C9H9NO2/c10-4-6-1-2-8-7(3-6)5-12-9(8)11/h1-3H,4-5,10H2
InChIKeyNQXITLCDIWDXFW-UHFFFAOYSA-N
XLogP0.82
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.18
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-3H-2-benzofuran-1-one?
The IUPAC name of 5-(aminomethyl)-3H-2-benzofuran-1-one (CID 118704545) is 5-(aminomethyl)-3H-2-benzofuran-1-one.
What is the SMILES notation for 5-(aminomethyl)-3H-2-benzofuran-1-one?
The canonical SMILES for 5-(aminomethyl)-3H-2-benzofuran-1-one is NCc1ccc2c(c1)COC2=O.
What is the InChIKey of 5-(aminomethyl)-3H-2-benzofuran-1-one?
The InChIKey is NQXITLCDIWDXFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO2/c10-4-6-1-2-8-7(3-6)5-12-9(8)11/h1-3H,4-5,10H2.
What are the key properties of 5-(aminomethyl)-3H-2-benzofuran-1-one?
5-(aminomethyl)-3H-2-benzofuran-1-one has a molecular weight of 163.18 g/mol, XLogP of 0.82, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-3H-2-benzofuran-1-one is sourced from PubChem (CID 118704545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).