methyl 2-(chloromethyl)-4,9-dioxobenzo[f][1]benzofuran-3-carboxylate

C15H9ClO5 — CID 118300484

IUPACmethyl 2-(chloromethyl)-4,9-dioxobenzo[f][1]benzofuran-3-carboxylate
SMILESCOC(=O)c1c(CCl)oc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C15H9ClO5/c1-20-15(19)10-9(6-16)21-14-11(10)12(17)7-4-2-3-5-8(7)13(14)18/h2-5H,6H2,1H3
InChIKeyUWNGRKBQOQIQJP-UHFFFAOYSA-N
MW304.69 g/mol
LogP2.58
Rot. Bonds2

About methyl 2-(chloromethyl)-4,9-dioxobenzo[f][1]benzofuran-3-carboxylate

methyl 2-(chloromethyl)-4,9-dioxobenzo[f][1]benzofuran-3-carboxylate (PubChem CID 118300484) has the molecular formula C15H9ClO5 and a molecular weight of 304.69 g/mol. Its IUPAC name is methyl 2-(chloromethyl)-4,9-dioxobenzo[f][1]benzofuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(chloromethyl)-4,9-dioxobenzo[f][1]benzofuran-3-carboxylate
PubChem CID118300484
Molecular FormulaC15H9ClO5
Molecular Weight304.69 g/mol
Exact Mass304.01
IUPAC Namemethyl 2-(chloromethyl)-4,9-dioxobenzo[f][1]benzofuran-3-carboxylate
SMILESCOC(=O)c1c(CCl)oc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C15H9ClO5/c1-20-15(19)10-9(6-16)21-14-11(10)12(17)7-4-2-3-5-8(7)13(14)18/h2-5H,6H2,1H3
InChIKeyUWNGRKBQOQIQJP-UHFFFAOYSA-N
XLogP2.58
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.69
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(chloromethyl)-4,9-dioxobenzo[f][1]benzofuran-3-carboxylate?
The IUPAC name of methyl 2-(chloromethyl)-4,9-dioxobenzo[f][1]benzofuran-3-carboxylate (CID 118300484) is methyl 2-(chloromethyl)-4,9-dioxobenzo[f][1]benzofuran-3-carboxylate.
What is the SMILES notation for methyl 2-(chloromethyl)-4,9-dioxobenzo[f][1]benzofuran-3-carboxylate?
The canonical SMILES for methyl 2-(chloromethyl)-4,9-dioxobenzo[f][1]benzofuran-3-carboxylate is COC(=O)c1c(CCl)oc2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of methyl 2-(chloromethyl)-4,9-dioxobenzo[f][1]benzofuran-3-carboxylate?
The InChIKey is UWNGRKBQOQIQJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClO5/c1-20-15(19)10-9(6-16)21-14-11(10)12(17)7-4-2-3-5-8(7)13(14)18/h2-5H,6H2,1H3.
What are the key properties of methyl 2-(chloromethyl)-4,9-dioxobenzo[f][1]benzofuran-3-carboxylate?
methyl 2-(chloromethyl)-4,9-dioxobenzo[f][1]benzofuran-3-carboxylate has a molecular weight of 304.69 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(chloromethyl)-4,9-dioxobenzo[f][1]benzofuran-3-carboxylate is sourced from PubChem (CID 118300484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).