methyl 4-(2-methylpropyl)-1,3-dioxobenzo[e]isoindole-6-carboxylate

C18H17NO4 — CID 45484160

IUPACmethyl 4-(2-methylpropyl)-1,3-dioxobenzo[e]isoindole-6-carboxylate
SMILESCOC(=O)c1cccc2c3c(c(CC(C)C)cc12)C(=O)NC3=O
InChIInChI=1S/C18H17NO4/c1-9(2)7-10-8-13-11(5-4-6-12(13)18(22)23-3)15-14(10)16(20)19-17(15)21/h4-6,8-9H,7H2,1-3H3,(H,19,20,21)
InChIKeyWJAKEYFSBYCREY-UHFFFAOYSA-N
MW311.34 g/mol
LogP2.71
Rot. Bonds3

About methyl 4-(2-methylpropyl)-1,3-dioxobenzo[e]isoindole-6-carboxylate

methyl 4-(2-methylpropyl)-1,3-dioxobenzo[e]isoindole-6-carboxylate (PubChem CID 45484160) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is methyl 4-(2-methylpropyl)-1,3-dioxobenzo[e]isoindole-6-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-methylpropyl)-1,3-dioxobenzo[e]isoindole-6-carboxylate
PubChem CID45484160
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC Namemethyl 4-(2-methylpropyl)-1,3-dioxobenzo[e]isoindole-6-carboxylate
SMILESCOC(=O)c1cccc2c3c(c(CC(C)C)cc12)C(=O)NC3=O
InChIInChI=1S/C18H17NO4/c1-9(2)7-10-8-13-11(5-4-6-12(13)18(22)23-3)15-14(10)16(20)19-17(15)21/h4-6,8-9H,7H2,1-3H3,(H,19,20,21)
InChIKeyWJAKEYFSBYCREY-UHFFFAOYSA-N
XLogP2.71
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.71
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 4-(2-methylpropyl)-1,3-dioxobenzo[e]isoindole-6-carboxylate?
The IUPAC name of methyl 4-(2-methylpropyl)-1,3-dioxobenzo[e]isoindole-6-carboxylate (CID 45484160) is methyl 4-(2-methylpropyl)-1,3-dioxobenzo[e]isoindole-6-carboxylate.
What is the SMILES notation for methyl 4-(2-methylpropyl)-1,3-dioxobenzo[e]isoindole-6-carboxylate?
The canonical SMILES for methyl 4-(2-methylpropyl)-1,3-dioxobenzo[e]isoindole-6-carboxylate is COC(=O)c1cccc2c3c(c(CC(C)C)cc12)C(=O)NC3=O.
What is the InChIKey of methyl 4-(2-methylpropyl)-1,3-dioxobenzo[e]isoindole-6-carboxylate?
The InChIKey is WJAKEYFSBYCREY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4/c1-9(2)7-10-8-13-11(5-4-6-12(13)18(22)23-3)15-14(10)16(20)19-17(15)21/h4-6,8-9H,7H2,1-3H3,(H,19,20,21).
What are the key properties of methyl 4-(2-methylpropyl)-1,3-dioxobenzo[e]isoindole-6-carboxylate?
methyl 4-(2-methylpropyl)-1,3-dioxobenzo[e]isoindole-6-carboxylate has a molecular weight of 311.34 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-methylpropyl)-1,3-dioxobenzo[e]isoindole-6-carboxylate is sourced from PubChem (CID 45484160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).