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

C13H12N2O6 — CID 11779075

IUPACtert-butyl 5-nitro-2,3-dioxoindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)C(=O)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C13H12N2O6/c1-13(2,3)21-12(18)14-9-5-4-7(15(19)20)6-8(9)10(16)11(14)17/h4-6H,1-3H3
InChIKeyAZUKHMRKEVMIRN-UHFFFAOYSA-N
MW292.25 g/mol
LogP2.06
Rot. Bonds1

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

tert-butyl 5-nitro-2,3-dioxoindole-1-carboxylate (PubChem CID 11779075) has the molecular formula C13H12N2O6 and a molecular weight of 292.25 g/mol. Its IUPAC name is tert-butyl 5-nitro-2,3-dioxoindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-nitro-2,3-dioxoindole-1-carboxylate
PubChem CID11779075
Molecular FormulaC13H12N2O6
Molecular Weight292.25 g/mol
Exact Mass292.07
IUPAC Nametert-butyl 5-nitro-2,3-dioxoindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)C(=O)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C13H12N2O6/c1-13(2,3)21-12(18)14-9-5-4-7(15(19)20)6-8(9)10(16)11(14)17/h4-6H,1-3H3
InChIKeyAZUKHMRKEVMIRN-UHFFFAOYSA-N
XLogP2.06
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.25
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 5-chloro-2,3-dioxoindole-1-carboxylate
CID 3548891
tert-butyl 5'-nitro-2'-oxospiro[cyclobutane-1,3'-indole]-1'-carboxylate
CID 118186268
ethyl 3-(5-nitro-2,3-dioxoindol-1-yl)propanoate
CID 43365477
tert-butyl 3,3-dimethyl-6-nitro-2H-indole-1-carboxylate
CID 50999112
methyl 2-bromo-3-(5-nitro-2,3-dioxoindol-1-yl)propanoate
CID 81091282
tert-butyl 4,4-dimethyl-7-nitro-2,3-dihydroquinoline-1-carboxylate
CID 57470253
tert-butyl 4-(2-benzyl-4-nitrophenyl)piperazine-1-carboxylate
CID 169178020
tert-butyl 4-(2-chloro-5-nitrophenyl)sulfonylpiperazine-1-carboxylate;2-chloro-5-nitrobenzenesulfonyl chloride
CID 159735971
tert-butyl (1S,4S)-5-(2-formyl-4-nitrophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 122652633
tert-butyl pyrrolidine-1-carboxylate;2,4-dinitrobenzenesulfonamide
CID 143233368
tert-butyl 5-methyl-8-nitro-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
CID 10066952
1-[2-(4-methylphenyl)-2-oxoethyl]-5-nitroindole-2,3-dione
CID 102461701

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-nitro-2,3-dioxoindole-1-carboxylate?
The IUPAC name of tert-butyl 5-nitro-2,3-dioxoindole-1-carboxylate (CID 11779075) is tert-butyl 5-nitro-2,3-dioxoindole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-nitro-2,3-dioxoindole-1-carboxylate?
The canonical SMILES for tert-butyl 5-nitro-2,3-dioxoindole-1-carboxylate is CC(C)(C)OC(=O)N1C(=O)C(=O)c2cc([N+](=O)[O-])ccc21.
What is the InChIKey of tert-butyl 5-nitro-2,3-dioxoindole-1-carboxylate?
The InChIKey is AZUKHMRKEVMIRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O6/c1-13(2,3)21-12(18)14-9-5-4-7(15(19)20)6-8(9)10(16)11(14)17/h4-6H,1-3H3.
What are the key properties of tert-butyl 5-nitro-2,3-dioxoindole-1-carboxylate?
tert-butyl 5-nitro-2,3-dioxoindole-1-carboxylate has a molecular weight of 292.25 g/mol, XLogP of 2.06, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-nitro-2,3-dioxoindole-1-carboxylate is sourced from PubChem (CID 11779075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).