methyl 4-methyl-1,3-dioxobenzo[e]isoindole-6-carboxylate

C15H11NO4 — CID 45484171

IUPACmethyl 4-methyl-1,3-dioxobenzo[e]isoindole-6-carboxylate
SMILESCOC(=O)c1cccc2c3c(c(C)cc12)C(=O)NC3=O
InChIInChI=1S/C15H11NO4/c1-7-6-10-8(4-3-5-9(10)15(19)20-2)12-11(7)13(17)16-14(12)18/h3-6H,1-2H3,(H,16,17,18)
InChIKeyMTPNIERTSGNPPZ-UHFFFAOYSA-N
MW269.26 g/mol
LogP1.82
Rot. Bonds1

About methyl 4-methyl-1,3-dioxobenzo[e]isoindole-6-carboxylate

methyl 4-methyl-1,3-dioxobenzo[e]isoindole-6-carboxylate (PubChem CID 45484171) has the molecular formula C15H11NO4 and a molecular weight of 269.26 g/mol. Its IUPAC name is methyl 4-methyl-1,3-dioxobenzo[e]isoindole-6-carboxylate.

Molecular Properties

Compound Namemethyl 4-methyl-1,3-dioxobenzo[e]isoindole-6-carboxylate
PubChem CID45484171
Molecular FormulaC15H11NO4
Molecular Weight269.26 g/mol
Exact Mass269.07
IUPAC Namemethyl 4-methyl-1,3-dioxobenzo[e]isoindole-6-carboxylate
SMILESCOC(=O)c1cccc2c3c(c(C)cc12)C(=O)NC3=O
InChIInChI=1S/C15H11NO4/c1-7-6-10-8(4-3-5-9(10)15(19)20-2)12-11(7)13(17)16-14(12)18/h3-6H,1-2H3,(H,16,17,18)
InChIKeyMTPNIERTSGNPPZ-UHFFFAOYSA-N
XLogP1.82
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

Methyl 2-cyclohexyl-1,3-dioxo-5-isoindolinecarboxylate
CID 772473
(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl benzoate
CID 1322784
Methyl 4-[(naphthalene-2-carbonylamino)methyl]benzoate
CID 4808058
Methyl 4-Isobutyl-1,3-dioxo-2,3-dihydro-1H-benzo[e]isoindole-6-carboxylate
CID 45484160
Methyl 1,3-dioxo-4-(2-phenylmethoxypropyl)benzo[e]isoindole-7-carboxylate
CID 45484142
Methyl 4-(2-hydroxyethyl)-1,3-dioxobenzo[e]isoindole-7-carboxylate
CID 45484147
Methyl 4-(2-hydroxypropyl)-1,3-dioxobenzo[e]isoindole-7-carboxylate
CID 45484152
Methyl 4,5-dimethyl-1,3-dioxobenzo[e]isoindole-6-carboxylate
CID 45484155
Methyl 4-ethyl-1,3-dioxobenzo[e]isoindole-8-carboxylate
CID 45484158
Methyl 1,3-dioxo-4-propan-2-ylbenzo[e]isoindole-8-carboxylate
CID 45484159
Methyl 4-(2-methylpropyl)-1,3-dioxobenzo[e]isoindole-8-carboxylate
CID 45484164
Methyl 4-ethyl-1,3-dioxobenzo[e]isoindole-6-carboxylate
CID 45484167

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-1,3-dioxobenzo[e]isoindole-6-carboxylate?
The IUPAC name of methyl 4-methyl-1,3-dioxobenzo[e]isoindole-6-carboxylate (CID 45484171) is methyl 4-methyl-1,3-dioxobenzo[e]isoindole-6-carboxylate.
What is the SMILES notation for methyl 4-methyl-1,3-dioxobenzo[e]isoindole-6-carboxylate?
The canonical SMILES for methyl 4-methyl-1,3-dioxobenzo[e]isoindole-6-carboxylate is COC(=O)c1cccc2c3c(c(C)cc12)C(=O)NC3=O.
What is the InChIKey of methyl 4-methyl-1,3-dioxobenzo[e]isoindole-6-carboxylate?
The InChIKey is MTPNIERTSGNPPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO4/c1-7-6-10-8(4-3-5-9(10)15(19)20-2)12-11(7)13(17)16-14(12)18/h3-6H,1-2H3,(H,16,17,18).
What are the key properties of methyl 4-methyl-1,3-dioxobenzo[e]isoindole-6-carboxylate?
methyl 4-methyl-1,3-dioxobenzo[e]isoindole-6-carboxylate has a molecular weight of 269.26 g/mol, XLogP of 1.82, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-1,3-dioxobenzo[e]isoindole-6-carboxylate is sourced from PubChem (CID 45484171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).