5-[(1S)-1-aminoethyl]-3H-2-benzofuran-1-one

C10H11NO2 — CID 130706851

IUPAC5-[(1S)-1-aminoethyl]-3H-2-benzofuran-1-one
SMILESC[C@H](N)c1ccc2c(c1)COC2=O
InChIInChI=1S/C10H11NO2/c1-6(11)7-2-3-9-8(4-7)5-13-10(9)12/h2-4,6H,5,11H2,1H3/t6-/m0/s1
InChIKeyGKNRYIHHZQRUMJ-LURJTMIESA-N
MW177.20 g/mol
LogP1.38
Rot. Bonds1

About 5-[(1S)-1-aminoethyl]-3H-2-benzofuran-1-one

5-[(1S)-1-aminoethyl]-3H-2-benzofuran-1-one (PubChem CID 130706851) has the molecular formula C10H11NO2 and a molecular weight of 177.20 g/mol. Its IUPAC name is 5-[(1S)-1-aminoethyl]-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name5-[(1S)-1-aminoethyl]-3H-2-benzofuran-1-one
PubChem CID130706851
Molecular FormulaC10H11NO2
Molecular Weight177.20 g/mol
Exact Mass177.08
IUPAC Name5-[(1S)-1-aminoethyl]-3H-2-benzofuran-1-one
SMILESC[C@H](N)c1ccc2c(c1)COC2=O
InChIInChI=1S/C10H11NO2/c1-6(11)7-2-3-9-8(4-7)5-13-10(9)12/h2-4,6H,5,11H2,1H3/t6-/m0/s1
InChIKeyGKNRYIHHZQRUMJ-LURJTMIESA-N
XLogP1.38
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.20
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-1-aminoethyl]-3H-2-benzofuran-1-one?
The IUPAC name of 5-[(1S)-1-aminoethyl]-3H-2-benzofuran-1-one (CID 130706851) is 5-[(1S)-1-aminoethyl]-3H-2-benzofuran-1-one.
What is the SMILES notation for 5-[(1S)-1-aminoethyl]-3H-2-benzofuran-1-one?
The canonical SMILES for 5-[(1S)-1-aminoethyl]-3H-2-benzofuran-1-one is C[C@H](N)c1ccc2c(c1)COC2=O.
What is the InChIKey of 5-[(1S)-1-aminoethyl]-3H-2-benzofuran-1-one?
The InChIKey is GKNRYIHHZQRUMJ-LURJTMIESA-N. The full InChI is InChI=1S/C10H11NO2/c1-6(11)7-2-3-9-8(4-7)5-13-10(9)12/h2-4,6H,5,11H2,1H3/t6-/m0/s1.
What are the key properties of 5-[(1S)-1-aminoethyl]-3H-2-benzofuran-1-one?
5-[(1S)-1-aminoethyl]-3H-2-benzofuran-1-one has a molecular weight of 177.20 g/mol, XLogP of 1.38, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S)-1-aminoethyl]-3H-2-benzofuran-1-one is sourced from PubChem (CID 130706851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).