methyl 2-nitro-5-[(2-oxo-1,3-oxazolidin-3-yl)methyl]benzoate

C12H12N2O6 — CID 67527895

IUPACmethyl 2-nitro-5-[(2-oxo-1,3-oxazolidin-3-yl)methyl]benzoate
SMILESCOC(=O)c1cc(CN2CCOC2=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H12N2O6/c1-19-11(15)9-6-8(2-3-10(9)14(17)18)7-13-4-5-20-12(13)16/h2-3,6H,4-5,7H2,1H3
InChIKeyHZFCGDAKJCBBJN-UHFFFAOYSA-N
MW280.24 g/mol
LogP1.33
Rot. Bonds4

About methyl 2-nitro-5-[(2-oxo-1,3-oxazolidin-3-yl)methyl]benzoate

methyl 2-nitro-5-[(2-oxo-1,3-oxazolidin-3-yl)methyl]benzoate (PubChem CID 67527895) has the molecular formula C12H12N2O6 and a molecular weight of 280.24 g/mol. Its IUPAC name is methyl 2-nitro-5-[(2-oxo-1,3-oxazolidin-3-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-nitro-5-[(2-oxo-1,3-oxazolidin-3-yl)methyl]benzoate
PubChem CID67527895
Molecular FormulaC12H12N2O6
Molecular Weight280.24 g/mol
Exact Mass280.07
IUPAC Namemethyl 2-nitro-5-[(2-oxo-1,3-oxazolidin-3-yl)methyl]benzoate
SMILESCOC(=O)c1cc(CN2CCOC2=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H12N2O6/c1-19-11(15)9-6-8(2-3-10(9)14(17)18)7-13-4-5-20-12(13)16/h2-3,6H,4-5,7H2,1H3
InChIKeyHZFCGDAKJCBBJN-UHFFFAOYSA-N
XLogP1.33
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.24
LogP ≤ 51.33
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 2-nitro-5-[(2-oxopyrrolidin-1-yl)methyl]benzoate
CID 67528532
methyl 2-nitro-5-(thiomorpholin-4-ylmethyl)benzoate
CID 70845672
3-[(4-chloro-3-nitrophenyl)methyl]-1,3-oxazolidin-2-one
CID 43350343
methyl 5-[[(2S)-2-ethylpyrrolidin-1-yl]methyl]-2-nitrobenzoate
CID 70954936
methyl 5-[[methyl(oxan-4-yl)amino]methyl]-2-nitrobenzoate
CID 70846008
3-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]-1,3-oxazolidin-2-one
CID 68789482
methyl 5-hydroxy-2-nitrobenzoate
CID 12922678
methyl 5-[(2R)-2-ethylmorpholin-4-yl]-2-nitrobenzoate
CID 36722872
methyl 5-[(4-methoxyphenyl)sulfanylmethyl]-2-nitrobenzoate
CID 174441436
methyl 5-[(3-methoxycarbonyl-4-nitrophenyl)disulfanyl]-2-nitrobenzoate
CID 15006931
methyl 9-nitro-2,3,5,6-tetrahydro-1,7,4-benzodioxathionine-10-carboxylate
CID 71471192
5-[(3,3-dimethylmorpholin-4-yl)methyl]-2-nitrobenzoic acid
CID 70955057

Frequently Asked Questions

What is the IUPAC name of methyl 2-nitro-5-[(2-oxo-1,3-oxazolidin-3-yl)methyl]benzoate?
The IUPAC name of methyl 2-nitro-5-[(2-oxo-1,3-oxazolidin-3-yl)methyl]benzoate (CID 67527895) is methyl 2-nitro-5-[(2-oxo-1,3-oxazolidin-3-yl)methyl]benzoate.
What is the SMILES notation for methyl 2-nitro-5-[(2-oxo-1,3-oxazolidin-3-yl)methyl]benzoate?
The canonical SMILES for methyl 2-nitro-5-[(2-oxo-1,3-oxazolidin-3-yl)methyl]benzoate is COC(=O)c1cc(CN2CCOC2=O)ccc1[N+](=O)[O-].
What is the InChIKey of methyl 2-nitro-5-[(2-oxo-1,3-oxazolidin-3-yl)methyl]benzoate?
The InChIKey is HZFCGDAKJCBBJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O6/c1-19-11(15)9-6-8(2-3-10(9)14(17)18)7-13-4-5-20-12(13)16/h2-3,6H,4-5,7H2,1H3.
What are the key properties of methyl 2-nitro-5-[(2-oxo-1,3-oxazolidin-3-yl)methyl]benzoate?
methyl 2-nitro-5-[(2-oxo-1,3-oxazolidin-3-yl)methyl]benzoate has a molecular weight of 280.24 g/mol, XLogP of 1.33, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-nitro-5-[(2-oxo-1,3-oxazolidin-3-yl)methyl]benzoate is sourced from PubChem (CID 67527895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).