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

C11H11NO2 — CID 54098323

IUPAC5-amino-3-prop-1-enyl-3H-2-benzofuran-1-one
SMILESCC=CC1OC(=O)c2ccc(N)cc21
InChIInChI=1S/C11H11NO2/c1-2-3-10-9-6-7(12)4-5-8(9)11(13)14-10/h2-6,10H,12H2,1H3
InChIKeyMYSWCVKZJGXLAG-UHFFFAOYSA-N
MW189.21 g/mol
LogP2.06
Rot. Bonds1

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

5-amino-3-prop-1-enyl-3H-2-benzofuran-1-one (PubChem CID 54098323) has the molecular formula C11H11NO2 and a molecular weight of 189.21 g/mol. Its IUPAC name is 5-amino-3-prop-1-enyl-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name5-amino-3-prop-1-enyl-3H-2-benzofuran-1-one
PubChem CID54098323
Molecular FormulaC11H11NO2
Molecular Weight189.21 g/mol
Exact Mass189.08
IUPAC Name5-amino-3-prop-1-enyl-3H-2-benzofuran-1-one
SMILESCC=CC1OC(=O)c2ccc(N)cc21
InChIInChI=1S/C11H11NO2/c1-2-3-10-9-6-7(12)4-5-8(9)11(13)14-10/h2-6,10H,12H2,1H3
InChIKeyMYSWCVKZJGXLAG-UHFFFAOYSA-N
XLogP2.06
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-prop-1-enyl-3H-2-benzofuran-1-one?
The IUPAC name of 5-amino-3-prop-1-enyl-3H-2-benzofuran-1-one (CID 54098323) is 5-amino-3-prop-1-enyl-3H-2-benzofuran-1-one.
What is the SMILES notation for 5-amino-3-prop-1-enyl-3H-2-benzofuran-1-one?
The canonical SMILES for 5-amino-3-prop-1-enyl-3H-2-benzofuran-1-one is CC=CC1OC(=O)c2ccc(N)cc21.
What is the InChIKey of 5-amino-3-prop-1-enyl-3H-2-benzofuran-1-one?
The InChIKey is MYSWCVKZJGXLAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2/c1-2-3-10-9-6-7(12)4-5-8(9)11(13)14-10/h2-6,10H,12H2,1H3.
What are the key properties of 5-amino-3-prop-1-enyl-3H-2-benzofuran-1-one?
5-amino-3-prop-1-enyl-3H-2-benzofuran-1-one has a molecular weight of 189.21 g/mol, XLogP of 2.06, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-prop-1-enyl-3H-2-benzofuran-1-one is sourced from PubChem (CID 54098323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).