benzyl 2,3-dioxoindole-1-carboxylate

C16H11NO4 — CID 10468909

IUPACbenzyl 2,3-dioxoindole-1-carboxylate
SMILESO=C1C(=O)N(C(=O)OCc2ccccc2)c2ccccc21
InChIInChI=1S/C16H11NO4/c18-14-12-8-4-5-9-13(12)17(15(14)19)16(20)21-10-11-6-2-1-3-7-11/h1-9H,10H2
InChIKeyYDHPGKMAVWLLPZ-UHFFFAOYSA-N
MW281.27 g/mol
LogP2.55
Rot. Bonds2

About benzyl 2,3-dioxoindole-1-carboxylate

benzyl 2,3-dioxoindole-1-carboxylate (PubChem CID 10468909) has the molecular formula C16H11NO4 and a molecular weight of 281.27 g/mol. Its IUPAC name is benzyl 2,3-dioxoindole-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2,3-dioxoindole-1-carboxylate
PubChem CID10468909
Molecular FormulaC16H11NO4
Molecular Weight281.27 g/mol
Exact Mass281.07
IUPAC Namebenzyl 2,3-dioxoindole-1-carboxylate
SMILESO=C1C(=O)N(C(=O)OCc2ccccc2)c2ccccc21
InChIInChI=1S/C16H11NO4/c18-14-12-8-4-5-9-13(12)17(15(14)19)16(20)21-10-11-6-2-1-3-7-11/h1-9H,10H2
InChIKeyYDHPGKMAVWLLPZ-UHFFFAOYSA-N
XLogP2.55
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl 2,3-dioxoindole-1-carboxylate?
The IUPAC name of benzyl 2,3-dioxoindole-1-carboxylate (CID 10468909) is benzyl 2,3-dioxoindole-1-carboxylate.
What is the SMILES notation for benzyl 2,3-dioxoindole-1-carboxylate?
The canonical SMILES for benzyl 2,3-dioxoindole-1-carboxylate is O=C1C(=O)N(C(=O)OCc2ccccc2)c2ccccc21.
What is the InChIKey of benzyl 2,3-dioxoindole-1-carboxylate?
The InChIKey is YDHPGKMAVWLLPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO4/c18-14-12-8-4-5-9-13(12)17(15(14)19)16(20)21-10-11-6-2-1-3-7-11/h1-9H,10H2.
What are the key properties of benzyl 2,3-dioxoindole-1-carboxylate?
benzyl 2,3-dioxoindole-1-carboxylate has a molecular weight of 281.27 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2,3-dioxoindole-1-carboxylate is sourced from PubChem (CID 10468909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).