(2-methylphenyl) 2-methyl-1,3-dioxoisoindole-5-carboxylate

C17H13NO4 — CID 6458424

IUPAC(2-methylphenyl) 2-methyl-1,3-dioxoisoindole-5-carboxylate
SMILESCc1ccccc1OC(=O)c1ccc2c(c1)C(=O)N(C)C2=O
InChIInChI=1S/C17H13NO4/c1-10-5-3-4-6-14(10)22-17(21)11-7-8-12-13(9-11)16(20)18(2)15(12)19/h3-9H,1-2H3
InChIKeyYDUXZOZPPNLJEJ-UHFFFAOYSA-N
MW295.29 g/mol
LogP2.44
Rot. Bonds2

About (2-methylphenyl) 2-methyl-1,3-dioxoisoindole-5-carboxylate

(2-methylphenyl) 2-methyl-1,3-dioxoisoindole-5-carboxylate (PubChem CID 6458424) has the molecular formula C17H13NO4 and a molecular weight of 295.29 g/mol. Its IUPAC name is (2-methylphenyl) 2-methyl-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name(2-methylphenyl) 2-methyl-1,3-dioxoisoindole-5-carboxylate
PubChem CID6458424
Molecular FormulaC17H13NO4
Molecular Weight295.29 g/mol
Exact Mass295.08
IUPAC Name(2-methylphenyl) 2-methyl-1,3-dioxoisoindole-5-carboxylate
SMILESCc1ccccc1OC(=O)c1ccc2c(c1)C(=O)N(C)C2=O
InChIInChI=1S/C17H13NO4/c1-10-5-3-4-6-14(10)22-17(21)11-7-8-12-13(9-11)16(20)18(2)15(12)19/h3-9H,1-2H3
InChIKeyYDUXZOZPPNLJEJ-UHFFFAOYSA-N
XLogP2.44
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-methylphenyl) 2-methyl-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of (2-methylphenyl) 2-methyl-1,3-dioxoisoindole-5-carboxylate (CID 6458424) is (2-methylphenyl) 2-methyl-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for (2-methylphenyl) 2-methyl-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for (2-methylphenyl) 2-methyl-1,3-dioxoisoindole-5-carboxylate is Cc1ccccc1OC(=O)c1ccc2c(c1)C(=O)N(C)C2=O.
What is the InChIKey of (2-methylphenyl) 2-methyl-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is YDUXZOZPPNLJEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO4/c1-10-5-3-4-6-14(10)22-17(21)11-7-8-12-13(9-11)16(20)18(2)15(12)19/h3-9H,1-2H3.
What are the key properties of (2-methylphenyl) 2-methyl-1,3-dioxoisoindole-5-carboxylate?
(2-methylphenyl) 2-methyl-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 295.29 g/mol, XLogP of 2.44, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylphenyl) 2-methyl-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 6458424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).