methyl 3-nitro-5-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)benzoate

C14H16N2O5 — CID 177331233

IUPACmethyl 3-nitro-5-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)benzoate
SMILESCOC(=O)c1cc(N2CC3CCC2CO3)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H16N2O5/c1-20-14(17)9-4-11(6-12(5-9)16(18)19)15-7-13-3-2-10(15)8-21-13/h4-6,10,13H,2-3,7-8H2,1H3
InChIKeyFDRWLEUYOSGUOE-UHFFFAOYSA-N
MW292.29 g/mol
LogP1.75
Rot. Bonds3

About methyl 3-nitro-5-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)benzoate

methyl 3-nitro-5-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)benzoate (PubChem CID 177331233) has the molecular formula C14H16N2O5 and a molecular weight of 292.29 g/mol. Its IUPAC name is methyl 3-nitro-5-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)benzoate.

Molecular Properties

Compound Namemethyl 3-nitro-5-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)benzoate
PubChem CID177331233
Molecular FormulaC14H16N2O5
Molecular Weight292.29 g/mol
Exact Mass292.11
IUPAC Namemethyl 3-nitro-5-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)benzoate
SMILESCOC(=O)c1cc(N2CC3CCC2CO3)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H16N2O5/c1-20-14(17)9-4-11(6-12(5-9)16(18)19)15-7-13-3-2-10(15)8-21-13/h4-6,10,13H,2-3,7-8H2,1H3
InChIKeyFDRWLEUYOSGUOE-UHFFFAOYSA-N
XLogP1.75
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 51.75
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 3-(4-cyclopropylpiperazine-1-carbonyl)-5-nitrobenzoate
CID 86853723
methyl 3-morpholin-4-yl-5-nitrobenzoate;3-morpholin-4-yl-5-nitrobenzoic acid
CID 161316343
methyl 1-(3-methoxycarbonyl-5-nitrobenzoyl)piperidine-4-carboxylate
CID 1346445
methyl 3-(hydroxymethyl)-5-nitrobenzoate
CID 10703703
3-O-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate
CID 2617878
methyl 3-[(2-cyclohexylpyrazol-3-yl)carbamoyl]-5-nitrobenzoate
CID 51145863
methyl 3-(methoxycarbamoyl)-5-nitrobenzoate
CID 33100164
ethane;methyl 3-nitrobenzoate
CID 166455377
CID 57465046
CID 57465046
methyl 3-[cyclopropyl-[[(3S)-oxolan-3-yl]methyl]carbamoyl]-5-nitrobenzoate
CID 95153456
methyl 3-[2-(4-chlorophenyl)morpholine-4-carbonyl]-5-nitrobenzoate
CID 55947888
methyl 3-nitro-5-[[(3S)-2-oxothiolan-3-yl]carbamoyl]benzoate
CID 759592

Frequently Asked Questions

What is the IUPAC name of methyl 3-nitro-5-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)benzoate?
The IUPAC name of methyl 3-nitro-5-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)benzoate (CID 177331233) is methyl 3-nitro-5-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)benzoate.
What is the SMILES notation for methyl 3-nitro-5-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)benzoate?
The canonical SMILES for methyl 3-nitro-5-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)benzoate is COC(=O)c1cc(N2CC3CCC2CO3)cc([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-nitro-5-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)benzoate?
The InChIKey is FDRWLEUYOSGUOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O5/c1-20-14(17)9-4-11(6-12(5-9)16(18)19)15-7-13-3-2-10(15)8-21-13/h4-6,10,13H,2-3,7-8H2,1H3.
What are the key properties of methyl 3-nitro-5-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)benzoate?
methyl 3-nitro-5-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)benzoate has a molecular weight of 292.29 g/mol, XLogP of 1.75, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-nitro-5-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)benzoate is sourced from PubChem (CID 177331233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).