methyl 5-ethyl-4-methyl-1,3-dioxobenzo[e]isoindole-8-carboxylate

C17H15NO4 — CID 45484170

IUPACmethyl 5-ethyl-4-methyl-1,3-dioxobenzo[e]isoindole-8-carboxylate
SMILESCCc1c(C)c2c(c3cc(C(=O)OC)ccc13)C(=O)NC2=O
InChIInChI=1S/C17H15NO4/c1-4-10-8(2)13-14(16(20)18-15(13)19)12-7-9(17(21)22-3)5-6-11(10)12/h5-7H,4H2,1-3H3,(H,18,19,20)
InChIKeyHXMFCPOHAYCEBU-UHFFFAOYSA-N
MW297.31 g/mol
LogP2.38
Rot. Bonds2

About methyl 5-ethyl-4-methyl-1,3-dioxobenzo[e]isoindole-8-carboxylate

methyl 5-ethyl-4-methyl-1,3-dioxobenzo[e]isoindole-8-carboxylate (PubChem CID 45484170) has the molecular formula C17H15NO4 and a molecular weight of 297.31 g/mol. Its IUPAC name is methyl 5-ethyl-4-methyl-1,3-dioxobenzo[e]isoindole-8-carboxylate.

Molecular Properties

Compound Namemethyl 5-ethyl-4-methyl-1,3-dioxobenzo[e]isoindole-8-carboxylate
PubChem CID45484170
Molecular FormulaC17H15NO4
Molecular Weight297.31 g/mol
Exact Mass297.10
IUPAC Namemethyl 5-ethyl-4-methyl-1,3-dioxobenzo[e]isoindole-8-carboxylate
SMILESCCc1c(C)c2c(c3cc(C(=O)OC)ccc13)C(=O)NC2=O
InChIInChI=1S/C17H15NO4/c1-4-10-8(2)13-14(16(20)18-15(13)19)12-7-9(17(21)22-3)5-6-11(10)12/h5-7H,4H2,1-3H3,(H,18,19,20)
InChIKeyHXMFCPOHAYCEBU-UHFFFAOYSA-N
XLogP2.38
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 52.38
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
ethyl 4-[(1-oxo-1,3-dihydro-2H-isoindol-2-yl)methyl]benzenecarboxylate
CID 5260631
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

Frequently Asked Questions

What is the IUPAC name of methyl 5-ethyl-4-methyl-1,3-dioxobenzo[e]isoindole-8-carboxylate?
The IUPAC name of methyl 5-ethyl-4-methyl-1,3-dioxobenzo[e]isoindole-8-carboxylate (CID 45484170) is methyl 5-ethyl-4-methyl-1,3-dioxobenzo[e]isoindole-8-carboxylate.
What is the SMILES notation for methyl 5-ethyl-4-methyl-1,3-dioxobenzo[e]isoindole-8-carboxylate?
The canonical SMILES for methyl 5-ethyl-4-methyl-1,3-dioxobenzo[e]isoindole-8-carboxylate is CCc1c(C)c2c(c3cc(C(=O)OC)ccc13)C(=O)NC2=O.
What is the InChIKey of methyl 5-ethyl-4-methyl-1,3-dioxobenzo[e]isoindole-8-carboxylate?
The InChIKey is HXMFCPOHAYCEBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO4/c1-4-10-8(2)13-14(16(20)18-15(13)19)12-7-9(17(21)22-3)5-6-11(10)12/h5-7H,4H2,1-3H3,(H,18,19,20).
What are the key properties of methyl 5-ethyl-4-methyl-1,3-dioxobenzo[e]isoindole-8-carboxylate?
methyl 5-ethyl-4-methyl-1,3-dioxobenzo[e]isoindole-8-carboxylate has a molecular weight of 297.31 g/mol, XLogP of 2.38, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-ethyl-4-methyl-1,3-dioxobenzo[e]isoindole-8-carboxylate is sourced from PubChem (CID 45484170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).