(2Z)-2-(1H-pyrrol-2-ylmethylidene)-1-benzofuran-3-one

C13H9NO2 — CID 102433490

IUPAC(2Z)-2-(1H-pyrrol-2-ylmethylidene)-1-benzofuran-3-one
SMILESO=C1/C(=C/c2ccc[nH]2)Oc2ccccc21
InChIInChI=1S/C13H9NO2/c15-13-10-5-1-2-6-11(10)16-12(13)8-9-4-3-7-14-9/h1-8,14H/b12-8-
InChIKeyAKEOMSQZQKMING-WQLSENKSSA-N
MW211.22 g/mol
LogP2.63
Rot. Bonds1

About (2Z)-2-(1H-pyrrol-2-ylmethylidene)-1-benzofuran-3-one

(2Z)-2-(1H-pyrrol-2-ylmethylidene)-1-benzofuran-3-one (PubChem CID 102433490) has the molecular formula C13H9NO2 and a molecular weight of 211.22 g/mol. Its IUPAC name is (2Z)-2-(1H-pyrrol-2-ylmethylidene)-1-benzofuran-3-one.

Molecular Properties

Compound Name(2Z)-2-(1H-pyrrol-2-ylmethylidene)-1-benzofuran-3-one
PubChem CID102433490
Molecular FormulaC13H9NO2
Molecular Weight211.22 g/mol
Exact Mass211.06
IUPAC Name(2Z)-2-(1H-pyrrol-2-ylmethylidene)-1-benzofuran-3-one
SMILESO=C1/C(=C/c2ccc[nH]2)Oc2ccccc21
InChIInChI=1S/C13H9NO2/c15-13-10-5-1-2-6-11(10)16-12(13)8-9-4-3-7-14-9/h1-8,14H/b12-8-
InChIKeyAKEOMSQZQKMING-WQLSENKSSA-N
XLogP2.63
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(1H-pyrrol-2-ylmethylidene)-1-benzofuran-3-one?
The IUPAC name of (2Z)-2-(1H-pyrrol-2-ylmethylidene)-1-benzofuran-3-one (CID 102433490) is (2Z)-2-(1H-pyrrol-2-ylmethylidene)-1-benzofuran-3-one.
What is the SMILES notation for (2Z)-2-(1H-pyrrol-2-ylmethylidene)-1-benzofuran-3-one?
The canonical SMILES for (2Z)-2-(1H-pyrrol-2-ylmethylidene)-1-benzofuran-3-one is O=C1/C(=C/c2ccc[nH]2)Oc2ccccc21.
What is the InChIKey of (2Z)-2-(1H-pyrrol-2-ylmethylidene)-1-benzofuran-3-one?
The InChIKey is AKEOMSQZQKMING-WQLSENKSSA-N. The full InChI is InChI=1S/C13H9NO2/c15-13-10-5-1-2-6-11(10)16-12(13)8-9-4-3-7-14-9/h1-8,14H/b12-8-.
What are the key properties of (2Z)-2-(1H-pyrrol-2-ylmethylidene)-1-benzofuran-3-one?
(2Z)-2-(1H-pyrrol-2-ylmethylidene)-1-benzofuran-3-one has a molecular weight of 211.22 g/mol, XLogP of 2.63, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(1H-pyrrol-2-ylmethylidene)-1-benzofuran-3-one is sourced from PubChem (CID 102433490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).