methyl 1,3-dimethyl-3-nitrooxy-2-oxoindole-5-carboxylate

C12H12N2O6 — CID 12060505

IUPACmethyl 1,3-dimethyl-3-nitrooxy-2-oxoindole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C(C)(O[N+](=O)[O-])C(=O)N2C
InChIInChI=1S/C12H12N2O6/c1-12(20-14(17)18)8-6-7(10(15)19-3)4-5-9(8)13(2)11(12)16/h4-6H,1-3H3
InChIKeyBKHJRBAJRSELIL-UHFFFAOYSA-N
MW280.24 g/mol
LogP0.87
Rot. Bonds3

About methyl 1,3-dimethyl-3-nitrooxy-2-oxoindole-5-carboxylate

methyl 1,3-dimethyl-3-nitrooxy-2-oxoindole-5-carboxylate (PubChem CID 12060505) has the molecular formula C12H12N2O6 and a molecular weight of 280.24 g/mol. Its IUPAC name is methyl 1,3-dimethyl-3-nitrooxy-2-oxoindole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1,3-dimethyl-3-nitrooxy-2-oxoindole-5-carboxylate
PubChem CID12060505
Molecular FormulaC12H12N2O6
Molecular Weight280.24 g/mol
Exact Mass280.07
IUPAC Namemethyl 1,3-dimethyl-3-nitrooxy-2-oxoindole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C(C)(O[N+](=O)[O-])C(=O)N2C
InChIInChI=1S/C12H12N2O6/c1-12(20-14(17)18)8-6-7(10(15)19-3)4-5-9(8)13(2)11(12)16/h4-6H,1-3H3
InChIKeyBKHJRBAJRSELIL-UHFFFAOYSA-N
XLogP0.87
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.24
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 1,3,3-trimethyl-2-oxoindole-5-carboxylate
CID 52911264
methyl 1,3,3-trimethyl-2-[2-(4-methylphenyl)-2-oxoethylidene]indole-5-carboxylate
CID 5105288
methyl 3-(azidomethyl)-1,3-dimethyl-2-oxoindole-5-carboxylate
CID 139259072
methyl 5-bromo-3-methoxy-1,3-dimethyl-2-oxoindole-6-carboxylate
CID 156548154
methyl (2Z)-1,3,3-trimethyl-2-[(2Z)-2-(2-methylindol-3-ylidene)ethylidene]indole-5-carboxylate
CID 129348206
methyl (2Z)-1,3,3-trimethyl-2-[(2E)-2-(2-methylindol-3-ylidene)ethylidene]indole-5-carboxylate
CID 129348207
methyl 1,3,3-trimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole-5-carboxylate
CID 3399589
dimethyl 3,3-dimethyl-2H-indole-1,5-dicarboxylate
CID 101144422
methyl 1-methyl-2-oxo-3,4-dihydroquinazoline-6-carboxylate
CID 156503281
5-(2-aminoacetyl)-1,3,3-trimethylindol-2-one
CID 82495676
3-[2-(4-fluorophenyl)-2-oxoethyl]-3-hydroxy-1-methyl-5-nitroindol-2-one
CID 2949052
methyl 1,1,3,3-tetramethyl-2-benzofuran-5-carboxylate
CID 84820512

Frequently Asked Questions

What is the IUPAC name of methyl 1,3-dimethyl-3-nitrooxy-2-oxoindole-5-carboxylate?
The IUPAC name of methyl 1,3-dimethyl-3-nitrooxy-2-oxoindole-5-carboxylate (CID 12060505) is methyl 1,3-dimethyl-3-nitrooxy-2-oxoindole-5-carboxylate.
What is the SMILES notation for methyl 1,3-dimethyl-3-nitrooxy-2-oxoindole-5-carboxylate?
The canonical SMILES for methyl 1,3-dimethyl-3-nitrooxy-2-oxoindole-5-carboxylate is COC(=O)c1ccc2c(c1)C(C)(O[N+](=O)[O-])C(=O)N2C.
What is the InChIKey of methyl 1,3-dimethyl-3-nitrooxy-2-oxoindole-5-carboxylate?
The InChIKey is BKHJRBAJRSELIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O6/c1-12(20-14(17)18)8-6-7(10(15)19-3)4-5-9(8)13(2)11(12)16/h4-6H,1-3H3.
What are the key properties of methyl 1,3-dimethyl-3-nitrooxy-2-oxoindole-5-carboxylate?
methyl 1,3-dimethyl-3-nitrooxy-2-oxoindole-5-carboxylate has a molecular weight of 280.24 g/mol, XLogP of 0.87, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,3-dimethyl-3-nitrooxy-2-oxoindole-5-carboxylate is sourced from PubChem (CID 12060505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).