6-(prop-2-ynylamino)-3H-2-benzofuran-1-one

C11H9NO2 — CID 130617302

IUPAC6-(prop-2-ynylamino)-3H-2-benzofuran-1-one
SMILESC#CCNc1ccc2c(c1)C(=O)OC2
InChIInChI=1S/C11H9NO2/c1-2-5-12-9-4-3-8-7-14-11(13)10(8)6-9/h1,3-4,6,12H,5,7H2
InChIKeyYOOHHHAZHBIHSO-UHFFFAOYSA-N
MW187.20 g/mol
LogP1.40
Rot. Bonds2

About 6-(prop-2-ynylamino)-3H-2-benzofuran-1-one

6-(prop-2-ynylamino)-3H-2-benzofuran-1-one (PubChem CID 130617302) has the molecular formula C11H9NO2 and a molecular weight of 187.20 g/mol. Its IUPAC name is 6-(prop-2-ynylamino)-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name6-(prop-2-ynylamino)-3H-2-benzofuran-1-one
PubChem CID130617302
Molecular FormulaC11H9NO2
Molecular Weight187.20 g/mol
Exact Mass187.06
IUPAC Name6-(prop-2-ynylamino)-3H-2-benzofuran-1-one
SMILESC#CCNc1ccc2c(c1)C(=O)OC2
InChIInChI=1S/C11H9NO2/c1-2-5-12-9-4-3-8-7-14-11(13)10(8)6-9/h1,3-4,6,12H,5,7H2
InChIKeyYOOHHHAZHBIHSO-UHFFFAOYSA-N
XLogP1.40
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.20
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(prop-2-ynylamino)-3H-2-benzofuran-1-one?
The IUPAC name of 6-(prop-2-ynylamino)-3H-2-benzofuran-1-one (CID 130617302) is 6-(prop-2-ynylamino)-3H-2-benzofuran-1-one.
What is the SMILES notation for 6-(prop-2-ynylamino)-3H-2-benzofuran-1-one?
The canonical SMILES for 6-(prop-2-ynylamino)-3H-2-benzofuran-1-one is C#CCNc1ccc2c(c1)C(=O)OC2.
What is the InChIKey of 6-(prop-2-ynylamino)-3H-2-benzofuran-1-one?
The InChIKey is YOOHHHAZHBIHSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO2/c1-2-5-12-9-4-3-8-7-14-11(13)10(8)6-9/h1,3-4,6,12H,5,7H2.
What are the key properties of 6-(prop-2-ynylamino)-3H-2-benzofuran-1-one?
6-(prop-2-ynylamino)-3H-2-benzofuran-1-one has a molecular weight of 187.20 g/mol, XLogP of 1.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(prop-2-ynylamino)-3H-2-benzofuran-1-one is sourced from PubChem (CID 130617302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).