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

C24H21NO6 — CID 162655566

IUPACdimethyl 6-(N-methylanilino)-5,8-dioxo-1,3-dihydrocyclopenta[b]naphthalene-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)Cc2cc3c(cc2C1)C(=O)C(N(C)c1ccccc1)=CC3=O
InChIInChI=1S/C24H21NO6/c1-25(16-7-5-4-6-8-16)19-11-20(26)17-9-14-12-24(22(28)30-2,23(29)31-3)13-15(14)10-18(17)21(19)27/h4-11H,12-13H2,1-3H3
InChIKeyDZHQULYYXIJPEL-UHFFFAOYSA-N
MW419.43 g/mol
LogP2.52
Rot. Bonds4

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

dimethyl 6-(N-methylanilino)-5,8-dioxo-1,3-dihydrocyclopenta[b]naphthalene-2,2-dicarboxylate (PubChem CID 162655566) has the molecular formula C24H21NO6 and a molecular weight of 419.43 g/mol. Its IUPAC name is dimethyl 6-(N-methylanilino)-5,8-dioxo-1,3-dihydrocyclopenta[b]naphthalene-2,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-(N-methylanilino)-5,8-dioxo-1,3-dihydrocyclopenta[b]naphthalene-2,2-dicarboxylate
PubChem CID162655566
Molecular FormulaC24H21NO6
Molecular Weight419.43 g/mol
Exact Mass419.14
IUPAC Namedimethyl 6-(N-methylanilino)-5,8-dioxo-1,3-dihydrocyclopenta[b]naphthalene-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)Cc2cc3c(cc2C1)C(=O)C(N(C)c1ccccc1)=CC3=O
InChIInChI=1S/C24H21NO6/c1-25(16-7-5-4-6-8-16)19-11-20(26)17-9-14-12-24(22(28)30-2,23(29)31-3)13-15(14)10-18(17)21(19)27/h4-11H,12-13H2,1-3H3
InChIKeyDZHQULYYXIJPEL-UHFFFAOYSA-N
XLogP2.52
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.43
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(N-methylanilino)-5,8-dioxo-1,3-dihydrocyclopenta[b]naphthalene-2,2-dicarboxylate?
The IUPAC name of dimethyl 6-(N-methylanilino)-5,8-dioxo-1,3-dihydrocyclopenta[b]naphthalene-2,2-dicarboxylate (CID 162655566) is dimethyl 6-(N-methylanilino)-5,8-dioxo-1,3-dihydrocyclopenta[b]naphthalene-2,2-dicarboxylate.
What is the SMILES notation for dimethyl 6-(N-methylanilino)-5,8-dioxo-1,3-dihydrocyclopenta[b]naphthalene-2,2-dicarboxylate?
The canonical SMILES for dimethyl 6-(N-methylanilino)-5,8-dioxo-1,3-dihydrocyclopenta[b]naphthalene-2,2-dicarboxylate is COC(=O)C1(C(=O)OC)Cc2cc3c(cc2C1)C(=O)C(N(C)c1ccccc1)=CC3=O.
What is the InChIKey of dimethyl 6-(N-methylanilino)-5,8-dioxo-1,3-dihydrocyclopenta[b]naphthalene-2,2-dicarboxylate?
The InChIKey is DZHQULYYXIJPEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO6/c1-25(16-7-5-4-6-8-16)19-11-20(26)17-9-14-12-24(22(28)30-2,23(29)31-3)13-15(14)10-18(17)21(19)27/h4-11H,12-13H2,1-3H3.
What are the key properties of dimethyl 6-(N-methylanilino)-5,8-dioxo-1,3-dihydrocyclopenta[b]naphthalene-2,2-dicarboxylate?
dimethyl 6-(N-methylanilino)-5,8-dioxo-1,3-dihydrocyclopenta[b]naphthalene-2,2-dicarboxylate has a molecular weight of 419.43 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6-(N-methylanilino)-5,8-dioxo-1,3-dihydrocyclopenta[b]naphthalene-2,2-dicarboxylate is sourced from PubChem (CID 162655566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).