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

C17H15NO5 — CID 45484152

IUPACmethyl 4-(2-hydroxypropyl)-1,3-dioxobenzo[e]isoindole-7-carboxylate
SMILESCOC(=O)c1ccc2c3c(c(CC(C)O)cc2c1)C(=O)NC3=O
InChIInChI=1S/C17H15NO5/c1-8(19)5-11-7-10-6-9(17(22)23-2)3-4-12(10)14-13(11)15(20)18-16(14)21/h3-4,6-8,19H,5H2,1-2H3,(H,18,20,21)
InChIKeyKSNNVHWJXRGDMQ-UHFFFAOYSA-N
MW313.31 g/mol
LogP1.43
Rot. Bonds3

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

methyl 4-(2-hydroxypropyl)-1,3-dioxobenzo[e]isoindole-7-carboxylate (PubChem CID 45484152) has the molecular formula C17H15NO5 and a molecular weight of 313.31 g/mol. Its IUPAC name is methyl 4-(2-hydroxypropyl)-1,3-dioxobenzo[e]isoindole-7-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-hydroxypropyl)-1,3-dioxobenzo[e]isoindole-7-carboxylate
PubChem CID45484152
Molecular FormulaC17H15NO5
Molecular Weight313.31 g/mol
Exact Mass313.10
IUPAC Namemethyl 4-(2-hydroxypropyl)-1,3-dioxobenzo[e]isoindole-7-carboxylate
SMILESCOC(=O)c1ccc2c3c(c(CC(C)O)cc2c1)C(=O)NC3=O
InChIInChI=1S/C17H15NO5/c1-8(19)5-11-7-10-6-9(17(22)23-2)3-4-12(10)14-13(11)15(20)18-16(14)21/h3-4,6-8,19H,5H2,1-2H3,(H,18,20,21)
InChIKeyKSNNVHWJXRGDMQ-UHFFFAOYSA-N
XLogP1.43
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-hydroxypropyl)-1,3-dioxobenzo[e]isoindole-7-carboxylate?
The IUPAC name of methyl 4-(2-hydroxypropyl)-1,3-dioxobenzo[e]isoindole-7-carboxylate (CID 45484152) is methyl 4-(2-hydroxypropyl)-1,3-dioxobenzo[e]isoindole-7-carboxylate.
What is the SMILES notation for methyl 4-(2-hydroxypropyl)-1,3-dioxobenzo[e]isoindole-7-carboxylate?
The canonical SMILES for methyl 4-(2-hydroxypropyl)-1,3-dioxobenzo[e]isoindole-7-carboxylate is COC(=O)c1ccc2c3c(c(CC(C)O)cc2c1)C(=O)NC3=O.
What is the InChIKey of methyl 4-(2-hydroxypropyl)-1,3-dioxobenzo[e]isoindole-7-carboxylate?
The InChIKey is KSNNVHWJXRGDMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO5/c1-8(19)5-11-7-10-6-9(17(22)23-2)3-4-12(10)14-13(11)15(20)18-16(14)21/h3-4,6-8,19H,5H2,1-2H3,(H,18,20,21).
What are the key properties of methyl 4-(2-hydroxypropyl)-1,3-dioxobenzo[e]isoindole-7-carboxylate?
methyl 4-(2-hydroxypropyl)-1,3-dioxobenzo[e]isoindole-7-carboxylate has a molecular weight of 313.31 g/mol, XLogP of 1.43, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-hydroxypropyl)-1,3-dioxobenzo[e]isoindole-7-carboxylate is sourced from PubChem (CID 45484152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).