tert-butyl 5-chloro-2,3-dioxoindole-1-carboxylate

C13H12ClNO4 — CID 3548891

IUPACtert-butyl 5-chloro-2,3-dioxoindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)C(=O)c2cc(Cl)ccc21
InChIInChI=1S/C13H12ClNO4/c1-13(2,3)19-12(18)15-9-5-4-7(14)6-8(9)10(16)11(15)17/h4-6H,1-3H3
InChIKeyRDHLTEBPQQYJPA-UHFFFAOYSA-N
MW281.69 g/mol
LogP2.80
Rot. Bonds

About tert-butyl 5-chloro-2,3-dioxoindole-1-carboxylate

tert-butyl 5-chloro-2,3-dioxoindole-1-carboxylate (PubChem CID 3548891) has the molecular formula C13H12ClNO4 and a molecular weight of 281.69 g/mol. Its IUPAC name is tert-butyl 5-chloro-2,3-dioxoindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-chloro-2,3-dioxoindole-1-carboxylate
PubChem CID3548891
Molecular FormulaC13H12ClNO4
Molecular Weight281.69 g/mol
Exact Mass281.05
IUPAC Nametert-butyl 5-chloro-2,3-dioxoindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)C(=O)c2cc(Cl)ccc21
InChIInChI=1S/C13H12ClNO4/c1-13(2,3)19-12(18)15-9-5-4-7(14)6-8(9)10(16)11(15)17/h4-6H,1-3H3
InChIKeyRDHLTEBPQQYJPA-UHFFFAOYSA-N
XLogP2.80
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.69
LogP ≤ 52.80
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 tert-butyl 5-chloro-2,3-dioxoindole-1-carboxylate?
The IUPAC name of tert-butyl 5-chloro-2,3-dioxoindole-1-carboxylate (CID 3548891) is tert-butyl 5-chloro-2,3-dioxoindole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-chloro-2,3-dioxoindole-1-carboxylate?
The canonical SMILES for tert-butyl 5-chloro-2,3-dioxoindole-1-carboxylate is CC(C)(C)OC(=O)N1C(=O)C(=O)c2cc(Cl)ccc21.
What is the InChIKey of tert-butyl 5-chloro-2,3-dioxoindole-1-carboxylate?
The InChIKey is RDHLTEBPQQYJPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO4/c1-13(2,3)19-12(18)15-9-5-4-7(14)6-8(9)10(16)11(15)17/h4-6H,1-3H3.
What are the key properties of tert-butyl 5-chloro-2,3-dioxoindole-1-carboxylate?
tert-butyl 5-chloro-2,3-dioxoindole-1-carboxylate has a molecular weight of 281.69 g/mol, XLogP of 2.80, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-chloro-2,3-dioxoindole-1-carboxylate is sourced from PubChem (CID 3548891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).