methyl 4-[(2-methyl-1,3-dioxoisoindole-5-carbonyl)amino]benzoate

C18H14N2O5 — CID 1331837

IUPACmethyl 4-[(2-methyl-1,3-dioxoisoindole-5-carbonyl)amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2ccc3c(c2)C(=O)N(C)C3=O)cc1
InChIInChI=1S/C18H14N2O5/c1-20-16(22)13-8-5-11(9-14(13)17(20)23)15(21)19-12-6-3-10(4-7-12)18(24)25-2/h3-9H,1-2H3,(H,19,21)
InChIKeyLBNKROISRXEFLX-UHFFFAOYSA-N
MW338.32 g/mol
LogP1.95
Rot. Bonds3

About methyl 4-[(2-methyl-1,3-dioxoisoindole-5-carbonyl)amino]benzoate

methyl 4-[(2-methyl-1,3-dioxoisoindole-5-carbonyl)amino]benzoate (PubChem CID 1331837) has the molecular formula C18H14N2O5 and a molecular weight of 338.32 g/mol. Its IUPAC name is methyl 4-[(2-methyl-1,3-dioxoisoindole-5-carbonyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2-methyl-1,3-dioxoisoindole-5-carbonyl)amino]benzoate
PubChem CID1331837
Molecular FormulaC18H14N2O5
Molecular Weight338.32 g/mol
Exact Mass338.09
IUPAC Namemethyl 4-[(2-methyl-1,3-dioxoisoindole-5-carbonyl)amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2ccc3c(c2)C(=O)N(C)C3=O)cc1
InChIInChI=1S/C18H14N2O5/c1-20-16(22)13-8-5-11(9-14(13)17(20)23)15(21)19-12-6-3-10(4-7-12)18(24)25-2/h3-9H,1-2H3,(H,19,21)
InChIKeyLBNKROISRXEFLX-UHFFFAOYSA-N
XLogP1.95
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.32
LogP ≤ 51.95
H-Bond Donors ≤ 51
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-methyl-1,3-dioxoisoindole-5-carbonyl)amino]benzoate?
The IUPAC name of methyl 4-[(2-methyl-1,3-dioxoisoindole-5-carbonyl)amino]benzoate (CID 1331837) is methyl 4-[(2-methyl-1,3-dioxoisoindole-5-carbonyl)amino]benzoate.
What is the SMILES notation for methyl 4-[(2-methyl-1,3-dioxoisoindole-5-carbonyl)amino]benzoate?
The canonical SMILES for methyl 4-[(2-methyl-1,3-dioxoisoindole-5-carbonyl)amino]benzoate is COC(=O)c1ccc(NC(=O)c2ccc3c(c2)C(=O)N(C)C3=O)cc1.
What is the InChIKey of methyl 4-[(2-methyl-1,3-dioxoisoindole-5-carbonyl)amino]benzoate?
The InChIKey is LBNKROISRXEFLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O5/c1-20-16(22)13-8-5-11(9-14(13)17(20)23)15(21)19-12-6-3-10(4-7-12)18(24)25-2/h3-9H,1-2H3,(H,19,21).
What are the key properties of methyl 4-[(2-methyl-1,3-dioxoisoindole-5-carbonyl)amino]benzoate?
methyl 4-[(2-methyl-1,3-dioxoisoindole-5-carbonyl)amino]benzoate has a molecular weight of 338.32 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-methyl-1,3-dioxoisoindole-5-carbonyl)amino]benzoate is sourced from PubChem (CID 1331837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).