dimethyl 6-(2-bromophenyl)-5,8-dioxo-1,3-dihydrocyclopenta[b]naphthalene-2,2-dicarboxylate

C23H17BrO6 — CID 162666741

IUPACdimethyl 6-(2-bromophenyl)-5,8-dioxo-1,3-dihydrocyclopenta[b]naphthalene-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)Cc2cc3c(cc2C1)C(=O)C(c1ccccc1Br)=CC3=O
InChIInChI=1S/C23H17BrO6/c1-29-21(27)23(22(28)30-2)10-12-7-15-16(8-13(12)11-23)20(26)17(9-19(15)25)14-5-3-4-6-18(14)24/h3-9H,10-11H2,1-2H3
InChIKeyBVKQILXVRHBVAZ-UHFFFAOYSA-N
MW469.29 g/mol
LogP3.34
Rot. Bonds3

About dimethyl 6-(2-bromophenyl)-5,8-dioxo-1,3-dihydrocyclopenta[b]naphthalene-2,2-dicarboxylate

dimethyl 6-(2-bromophenyl)-5,8-dioxo-1,3-dihydrocyclopenta[b]naphthalene-2,2-dicarboxylate (PubChem CID 162666741) has the molecular formula C23H17BrO6 and a molecular weight of 469.29 g/mol. Its IUPAC name is dimethyl 6-(2-bromophenyl)-5,8-dioxo-1,3-dihydrocyclopenta[b]naphthalene-2,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-(2-bromophenyl)-5,8-dioxo-1,3-dihydrocyclopenta[b]naphthalene-2,2-dicarboxylate
PubChem CID162666741
Molecular FormulaC23H17BrO6
Molecular Weight469.29 g/mol
Exact Mass468.02
IUPAC Namedimethyl 6-(2-bromophenyl)-5,8-dioxo-1,3-dihydrocyclopenta[b]naphthalene-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)Cc2cc3c(cc2C1)C(=O)C(c1ccccc1Br)=CC3=O
InChIInChI=1S/C23H17BrO6/c1-29-21(27)23(22(28)30-2)10-12-7-15-16(8-13(12)11-23)20(26)17(9-19(15)25)14-5-3-4-6-18(14)24/h3-9H,10-11H2,1-2H3
InChIKeyBVKQILXVRHBVAZ-UHFFFAOYSA-N
XLogP3.34
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.29
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 6-(2-bromophenyl)-5,8-dioxo-1,3-dihydrocyclopenta[b]naphthalene-2,2-dicarboxylate?
The IUPAC name of dimethyl 6-(2-bromophenyl)-5,8-dioxo-1,3-dihydrocyclopenta[b]naphthalene-2,2-dicarboxylate (CID 162666741) is dimethyl 6-(2-bromophenyl)-5,8-dioxo-1,3-dihydrocyclopenta[b]naphthalene-2,2-dicarboxylate.
What is the SMILES notation for dimethyl 6-(2-bromophenyl)-5,8-dioxo-1,3-dihydrocyclopenta[b]naphthalene-2,2-dicarboxylate?
The canonical SMILES for dimethyl 6-(2-bromophenyl)-5,8-dioxo-1,3-dihydrocyclopenta[b]naphthalene-2,2-dicarboxylate is COC(=O)C1(C(=O)OC)Cc2cc3c(cc2C1)C(=O)C(c1ccccc1Br)=CC3=O.
What is the InChIKey of dimethyl 6-(2-bromophenyl)-5,8-dioxo-1,3-dihydrocyclopenta[b]naphthalene-2,2-dicarboxylate?
The InChIKey is BVKQILXVRHBVAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BrO6/c1-29-21(27)23(22(28)30-2)10-12-7-15-16(8-13(12)11-23)20(26)17(9-19(15)25)14-5-3-4-6-18(14)24/h3-9H,10-11H2,1-2H3.
What are the key properties of dimethyl 6-(2-bromophenyl)-5,8-dioxo-1,3-dihydrocyclopenta[b]naphthalene-2,2-dicarboxylate?
dimethyl 6-(2-bromophenyl)-5,8-dioxo-1,3-dihydrocyclopenta[b]naphthalene-2,2-dicarboxylate has a molecular weight of 469.29 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6-(2-bromophenyl)-5,8-dioxo-1,3-dihydrocyclopenta[b]naphthalene-2,2-dicarboxylate is sourced from PubChem (CID 162666741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).