methyl 4,5-dimethyl-1,3-dioxobenzo[e]isoindole-6-carboxylate

C16H13NO4 — CID 45484155

IUPACmethyl 4,5-dimethyl-1,3-dioxobenzo[e]isoindole-6-carboxylate
SMILESCOC(=O)c1cccc2c3c(c(C)c(C)c12)C(=O)NC3=O
InChIInChI=1S/C16H13NO4/c1-7-8(2)12-13(15(19)17-14(12)18)9-5-4-6-10(11(7)9)16(20)21-3/h4-6H,1-3H3,(H,17,18,19)
InChIKeyDNXBEPOHHKHCMY-UHFFFAOYSA-N
MW283.28 g/mol
LogP2.13
Rot. Bonds1

About methyl 4,5-dimethyl-1,3-dioxobenzo[e]isoindole-6-carboxylate

methyl 4,5-dimethyl-1,3-dioxobenzo[e]isoindole-6-carboxylate (PubChem CID 45484155) has the molecular formula C16H13NO4 and a molecular weight of 283.28 g/mol. Its IUPAC name is methyl 4,5-dimethyl-1,3-dioxobenzo[e]isoindole-6-carboxylate.

Molecular Properties

Compound Namemethyl 4,5-dimethyl-1,3-dioxobenzo[e]isoindole-6-carboxylate
PubChem CID45484155
Molecular FormulaC16H13NO4
Molecular Weight283.28 g/mol
Exact Mass283.08
IUPAC Namemethyl 4,5-dimethyl-1,3-dioxobenzo[e]isoindole-6-carboxylate
SMILESCOC(=O)c1cccc2c3c(c(C)c(C)c12)C(=O)NC3=O
InChIInChI=1S/C16H13NO4/c1-7-8(2)12-13(15(19)17-14(12)18)9-5-4-6-10(11(7)9)16(20)21-3/h4-6H,1-3H3,(H,17,18,19)
InChIKeyDNXBEPOHHKHCMY-UHFFFAOYSA-N
XLogP2.13
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 52.13
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-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 4,5-dimethyl-1,3-dioxobenzo[e]isoindole-6-carboxylate?
The IUPAC name of methyl 4,5-dimethyl-1,3-dioxobenzo[e]isoindole-6-carboxylate (CID 45484155) is methyl 4,5-dimethyl-1,3-dioxobenzo[e]isoindole-6-carboxylate.
What is the SMILES notation for methyl 4,5-dimethyl-1,3-dioxobenzo[e]isoindole-6-carboxylate?
The canonical SMILES for methyl 4,5-dimethyl-1,3-dioxobenzo[e]isoindole-6-carboxylate is COC(=O)c1cccc2c3c(c(C)c(C)c12)C(=O)NC3=O.
What is the InChIKey of methyl 4,5-dimethyl-1,3-dioxobenzo[e]isoindole-6-carboxylate?
The InChIKey is DNXBEPOHHKHCMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO4/c1-7-8(2)12-13(15(19)17-14(12)18)9-5-4-6-10(11(7)9)16(20)21-3/h4-6H,1-3H3,(H,17,18,19).
What are the key properties of methyl 4,5-dimethyl-1,3-dioxobenzo[e]isoindole-6-carboxylate?
methyl 4,5-dimethyl-1,3-dioxobenzo[e]isoindole-6-carboxylate has a molecular weight of 283.28 g/mol, XLogP of 2.13, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,5-dimethyl-1,3-dioxobenzo[e]isoindole-6-carboxylate is sourced from PubChem (CID 45484155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).