propyl 1,3-dioxobenzo[e]isoindole-2-carboxylate

C16H13NO4 — CID 126563331

IUPACpropyl 1,3-dioxobenzo[e]isoindole-2-carboxylate
SMILESCCCOC(=O)N1C(=O)c2ccc3ccccc3c2C1=O
InChIInChI=1S/C16H13NO4/c1-2-9-21-16(20)17-14(18)12-8-7-10-5-3-4-6-11(10)13(12)15(17)19/h3-8H,2,9H2,1H3
InChIKeyTZJBDMOBXPEUDP-UHFFFAOYSA-N
MW283.28 g/mol
LogP2.98
Rot. Bonds2

About propyl 1,3-dioxobenzo[e]isoindole-2-carboxylate

propyl 1,3-dioxobenzo[e]isoindole-2-carboxylate (PubChem CID 126563331) has the molecular formula C16H13NO4 and a molecular weight of 283.28 g/mol. Its IUPAC name is propyl 1,3-dioxobenzo[e]isoindole-2-carboxylate.

Molecular Properties

Compound Namepropyl 1,3-dioxobenzo[e]isoindole-2-carboxylate
PubChem CID126563331
Molecular FormulaC16H13NO4
Molecular Weight283.28 g/mol
Exact Mass283.08
IUPAC Namepropyl 1,3-dioxobenzo[e]isoindole-2-carboxylate
SMILESCCCOC(=O)N1C(=O)c2ccc3ccccc3c2C1=O
InChIInChI=1S/C16H13NO4/c1-2-9-21-16(20)17-14(18)12-8-7-10-5-3-4-6-11(10)13(12)15(17)19/h3-8H,2,9H2,1H3
InChIKeyTZJBDMOBXPEUDP-UHFFFAOYSA-N
XLogP2.98
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 52.98
H-Bond Donors ≤ 50
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 propyl 1,3-dioxobenzo[e]isoindole-2-carboxylate?
The IUPAC name of propyl 1,3-dioxobenzo[e]isoindole-2-carboxylate (CID 126563331) is propyl 1,3-dioxobenzo[e]isoindole-2-carboxylate.
What is the SMILES notation for propyl 1,3-dioxobenzo[e]isoindole-2-carboxylate?
The canonical SMILES for propyl 1,3-dioxobenzo[e]isoindole-2-carboxylate is CCCOC(=O)N1C(=O)c2ccc3ccccc3c2C1=O.
What is the InChIKey of propyl 1,3-dioxobenzo[e]isoindole-2-carboxylate?
The InChIKey is TZJBDMOBXPEUDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO4/c1-2-9-21-16(20)17-14(18)12-8-7-10-5-3-4-6-11(10)13(12)15(17)19/h3-8H,2,9H2,1H3.
What are the key properties of propyl 1,3-dioxobenzo[e]isoindole-2-carboxylate?
propyl 1,3-dioxobenzo[e]isoindole-2-carboxylate has a molecular weight of 283.28 g/mol, XLogP of 2.98, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 1,3-dioxobenzo[e]isoindole-2-carboxylate is sourced from PubChem (CID 126563331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).