methyl 4-(2-hydroxyethyl)-1,3-dioxobenzo[e]isoindole-7-carboxylate

C16H13NO5 — CID 45484147

IUPACmethyl 4-(2-hydroxyethyl)-1,3-dioxobenzo[e]isoindole-7-carboxylate
SMILESCOC(=O)c1ccc2c3c(c(CCO)cc2c1)C(=O)NC3=O
InChIInChI=1S/C16H13NO5/c1-22-16(21)9-2-3-11-10(7-9)6-8(4-5-18)12-13(11)15(20)17-14(12)19/h2-3,6-7,18H,4-5H2,1H3,(H,17,19,20)
InChIKeyJGROFDQABJLMDE-UHFFFAOYSA-N
MW299.28 g/mol
LogP1.04
Rot. Bonds3

About methyl 4-(2-hydroxyethyl)-1,3-dioxobenzo[e]isoindole-7-carboxylate

methyl 4-(2-hydroxyethyl)-1,3-dioxobenzo[e]isoindole-7-carboxylate (PubChem CID 45484147) has the molecular formula C16H13NO5 and a molecular weight of 299.28 g/mol. Its IUPAC name is methyl 4-(2-hydroxyethyl)-1,3-dioxobenzo[e]isoindole-7-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-hydroxyethyl)-1,3-dioxobenzo[e]isoindole-7-carboxylate
PubChem CID45484147
Molecular FormulaC16H13NO5
Molecular Weight299.28 g/mol
Exact Mass299.08
IUPAC Namemethyl 4-(2-hydroxyethyl)-1,3-dioxobenzo[e]isoindole-7-carboxylate
SMILESCOC(=O)c1ccc2c3c(c(CCO)cc2c1)C(=O)NC3=O
InChIInChI=1S/C16H13NO5/c1-22-16(21)9-2-3-11-10(7-9)6-8(4-5-18)12-13(11)15(20)17-14(12)19/h2-3,6-7,18H,4-5H2,1H3,(H,17,19,20)
InChIKeyJGROFDQABJLMDE-UHFFFAOYSA-N
XLogP1.04
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.28
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-(2-hydroxyethyl)-1,3-dioxobenzo[e]isoindole-7-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

Trimellitimide
CID 88439
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-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
Methyl 1,3-dioxo-4-propylbenzo[e]isoindole-6-carboxylate
CID 45484168
Methyl 5-ethyl-4-methyl-1,3-dioxobenzo[e]isoindole-8-carboxylate
CID 45484170
Methyl 4-methyl-1,3-dioxobenzo[e]isoindole-6-carboxylate
CID 45484171

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-hydroxyethyl)-1,3-dioxobenzo[e]isoindole-7-carboxylate?
The IUPAC name of methyl 4-(2-hydroxyethyl)-1,3-dioxobenzo[e]isoindole-7-carboxylate (CID 45484147) is methyl 4-(2-hydroxyethyl)-1,3-dioxobenzo[e]isoindole-7-carboxylate.
What is the SMILES notation for methyl 4-(2-hydroxyethyl)-1,3-dioxobenzo[e]isoindole-7-carboxylate?
The canonical SMILES for methyl 4-(2-hydroxyethyl)-1,3-dioxobenzo[e]isoindole-7-carboxylate is COC(=O)c1ccc2c3c(c(CCO)cc2c1)C(=O)NC3=O.
What is the InChIKey of methyl 4-(2-hydroxyethyl)-1,3-dioxobenzo[e]isoindole-7-carboxylate?
The InChIKey is JGROFDQABJLMDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO5/c1-22-16(21)9-2-3-11-10(7-9)6-8(4-5-18)12-13(11)15(20)17-14(12)19/h2-3,6-7,18H,4-5H2,1H3,(H,17,19,20).
What are the key properties of methyl 4-(2-hydroxyethyl)-1,3-dioxobenzo[e]isoindole-7-carboxylate?
methyl 4-(2-hydroxyethyl)-1,3-dioxobenzo[e]isoindole-7-carboxylate has a molecular weight of 299.28 g/mol, XLogP of 1.04, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-hydroxyethyl)-1,3-dioxobenzo[e]isoindole-7-carboxylate is sourced from PubChem (CID 45484147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).