methyl 2,3,4-trichloro-9,10-dioxoanthracene-1-carboxylate

C16H7Cl3O4 — CID 154111298

IUPACmethyl 2,3,4-trichloro-9,10-dioxoanthracene-1-carboxylate
SMILESCOC(=O)c1c(Cl)c(Cl)c(Cl)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C16H7Cl3O4/c1-23-16(22)10-8-9(11(17)13(19)12(10)18)15(21)7-5-3-2-4-6(7)14(8)20/h2-5H,1H3
InChIKeyVVBZRKJGGIAHLC-UHFFFAOYSA-N
MW369.59 g/mol
LogP4.21
Rot. Bonds1

About methyl 2,3,4-trichloro-9,10-dioxoanthracene-1-carboxylate

methyl 2,3,4-trichloro-9,10-dioxoanthracene-1-carboxylate (PubChem CID 154111298) has the molecular formula C16H7Cl3O4 and a molecular weight of 369.59 g/mol. Its IUPAC name is methyl 2,3,4-trichloro-9,10-dioxoanthracene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2,3,4-trichloro-9,10-dioxoanthracene-1-carboxylate
PubChem CID154111298
Molecular FormulaC16H7Cl3O4
Molecular Weight369.59 g/mol
Exact Mass367.94
IUPAC Namemethyl 2,3,4-trichloro-9,10-dioxoanthracene-1-carboxylate
SMILESCOC(=O)c1c(Cl)c(Cl)c(Cl)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C16H7Cl3O4/c1-23-16(22)10-8-9(11(17)13(19)12(10)18)15(21)7-5-3-2-4-6(7)14(8)20/h2-5H,1H3
InChIKeyVVBZRKJGGIAHLC-UHFFFAOYSA-N
XLogP4.21
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.59
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2,3,4-trichloro-9,10-dioxoanthracene-1-carboxylate?
The IUPAC name of methyl 2,3,4-trichloro-9,10-dioxoanthracene-1-carboxylate (CID 154111298) is methyl 2,3,4-trichloro-9,10-dioxoanthracene-1-carboxylate.
What is the SMILES notation for methyl 2,3,4-trichloro-9,10-dioxoanthracene-1-carboxylate?
The canonical SMILES for methyl 2,3,4-trichloro-9,10-dioxoanthracene-1-carboxylate is COC(=O)c1c(Cl)c(Cl)c(Cl)c2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of methyl 2,3,4-trichloro-9,10-dioxoanthracene-1-carboxylate?
The InChIKey is VVBZRKJGGIAHLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H7Cl3O4/c1-23-16(22)10-8-9(11(17)13(19)12(10)18)15(21)7-5-3-2-4-6(7)14(8)20/h2-5H,1H3.
What are the key properties of methyl 2,3,4-trichloro-9,10-dioxoanthracene-1-carboxylate?
methyl 2,3,4-trichloro-9,10-dioxoanthracene-1-carboxylate has a molecular weight of 369.59 g/mol, XLogP of 4.21, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3,4-trichloro-9,10-dioxoanthracene-1-carboxylate is sourced from PubChem (CID 154111298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).