methyl 1,3-dioxo-4-propan-2-ylbenzo[e]isoindole-8-carboxylate

C17H15NO4 — CID 45484159

IUPACmethyl 1,3-dioxo-4-propan-2-ylbenzo[e]isoindole-8-carboxylate
SMILESCOC(=O)c1ccc2cc(C(C)C)c3c(c2c1)C(=O)NC3=O
InChIInChI=1S/C17H15NO4/c1-8(2)11-6-9-4-5-10(17(21)22-3)7-12(9)14-13(11)15(19)18-16(14)20/h4-8H,1-3H3,(H,18,19,20)
InChIKeyTVHJFFWRCNFNLY-UHFFFAOYSA-N
MW297.31 g/mol
LogP2.63
Rot. Bonds2

About methyl 1,3-dioxo-4-propan-2-ylbenzo[e]isoindole-8-carboxylate

methyl 1,3-dioxo-4-propan-2-ylbenzo[e]isoindole-8-carboxylate (PubChem CID 45484159) has the molecular formula C17H15NO4 and a molecular weight of 297.31 g/mol. Its IUPAC name is methyl 1,3-dioxo-4-propan-2-ylbenzo[e]isoindole-8-carboxylate.

Molecular Properties

Compound Namemethyl 1,3-dioxo-4-propan-2-ylbenzo[e]isoindole-8-carboxylate
PubChem CID45484159
Molecular FormulaC17H15NO4
Molecular Weight297.31 g/mol
Exact Mass297.10
IUPAC Namemethyl 1,3-dioxo-4-propan-2-ylbenzo[e]isoindole-8-carboxylate
SMILESCOC(=O)c1ccc2cc(C(C)C)c3c(c2c1)C(=O)NC3=O
InChIInChI=1S/C17H15NO4/c1-8(2)11-6-9-4-5-10(17(21)22-3)7-12(9)14-13(11)15(19)18-16(14)20/h4-8H,1-3H3,(H,18,19,20)
InChIKeyTVHJFFWRCNFNLY-UHFFFAOYSA-N
XLogP2.63
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 1,3-dioxo-4-propan-2-ylbenzo[e]isoindole-8-carboxylate?
The IUPAC name of methyl 1,3-dioxo-4-propan-2-ylbenzo[e]isoindole-8-carboxylate (CID 45484159) is methyl 1,3-dioxo-4-propan-2-ylbenzo[e]isoindole-8-carboxylate.
What is the SMILES notation for methyl 1,3-dioxo-4-propan-2-ylbenzo[e]isoindole-8-carboxylate?
The canonical SMILES for methyl 1,3-dioxo-4-propan-2-ylbenzo[e]isoindole-8-carboxylate is COC(=O)c1ccc2cc(C(C)C)c3c(c2c1)C(=O)NC3=O.
What is the InChIKey of methyl 1,3-dioxo-4-propan-2-ylbenzo[e]isoindole-8-carboxylate?
The InChIKey is TVHJFFWRCNFNLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO4/c1-8(2)11-6-9-4-5-10(17(21)22-3)7-12(9)14-13(11)15(19)18-16(14)20/h4-8H,1-3H3,(H,18,19,20).
What are the key properties of methyl 1,3-dioxo-4-propan-2-ylbenzo[e]isoindole-8-carboxylate?
methyl 1,3-dioxo-4-propan-2-ylbenzo[e]isoindole-8-carboxylate has a molecular weight of 297.31 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,3-dioxo-4-propan-2-ylbenzo[e]isoindole-8-carboxylate is sourced from PubChem (CID 45484159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).