methyl 4-(chloromethylidene)-3-oxo-3aH-1-benzofuran-2-carboxylate

C11H9ClO4 — CID 70605817

IUPACmethyl 4-(chloromethylidene)-3-oxo-3aH-1-benzofuran-2-carboxylate
SMILESCOC(=O)C1OC2=CC=CC(=CCl)C2C1=O
InChIInChI=1S/C11H9ClO4/c1-15-11(14)10-9(13)8-6(5-12)3-2-4-7(8)16-10/h2-5,8,10H,1H3
InChIKeyAZBVZYHHPFBKDA-UHFFFAOYSA-N
MW240.64 g/mol
LogP1.32
Rot. Bonds1

About methyl 4-(chloromethylidene)-3-oxo-3aH-1-benzofuran-2-carboxylate

methyl 4-(chloromethylidene)-3-oxo-3aH-1-benzofuran-2-carboxylate (PubChem CID 70605817) has the molecular formula C11H9ClO4 and a molecular weight of 240.64 g/mol. Its IUPAC name is methyl 4-(chloromethylidene)-3-oxo-3aH-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(chloromethylidene)-3-oxo-3aH-1-benzofuran-2-carboxylate
PubChem CID70605817
Molecular FormulaC11H9ClO4
Molecular Weight240.64 g/mol
Exact Mass240.02
IUPAC Namemethyl 4-(chloromethylidene)-3-oxo-3aH-1-benzofuran-2-carboxylate
SMILESCOC(=O)C1OC2=CC=CC(=CCl)C2C1=O
InChIInChI=1S/C11H9ClO4/c1-15-11(14)10-9(13)8-6(5-12)3-2-4-7(8)16-10/h2-5,8,10H,1H3
InChIKeyAZBVZYHHPFBKDA-UHFFFAOYSA-N
XLogP1.32
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.64
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(chloromethylidene)-3-oxo-3aH-1-benzofuran-2-carboxylate?
The IUPAC name of methyl 4-(chloromethylidene)-3-oxo-3aH-1-benzofuran-2-carboxylate (CID 70605817) is methyl 4-(chloromethylidene)-3-oxo-3aH-1-benzofuran-2-carboxylate.
What is the SMILES notation for methyl 4-(chloromethylidene)-3-oxo-3aH-1-benzofuran-2-carboxylate?
The canonical SMILES for methyl 4-(chloromethylidene)-3-oxo-3aH-1-benzofuran-2-carboxylate is COC(=O)C1OC2=CC=CC(=CCl)C2C1=O.
What is the InChIKey of methyl 4-(chloromethylidene)-3-oxo-3aH-1-benzofuran-2-carboxylate?
The InChIKey is AZBVZYHHPFBKDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClO4/c1-15-11(14)10-9(13)8-6(5-12)3-2-4-7(8)16-10/h2-5,8,10H,1H3.
What are the key properties of methyl 4-(chloromethylidene)-3-oxo-3aH-1-benzofuran-2-carboxylate?
methyl 4-(chloromethylidene)-3-oxo-3aH-1-benzofuran-2-carboxylate has a molecular weight of 240.64 g/mol, XLogP of 1.32, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(chloromethylidene)-3-oxo-3aH-1-benzofuran-2-carboxylate is sourced from PubChem (CID 70605817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).