methyl 3-nitro-4-[(3S)-2-oxooxolan-3-yl]oxybenzoate

C12H11NO7 — CID 129306819

IUPACmethyl 3-nitro-4-[(3S)-2-oxooxolan-3-yl]oxybenzoate
SMILESCOC(=O)c1ccc(O[C@H]2CCOC2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C12H11NO7/c1-18-11(14)7-2-3-9(8(6-7)13(16)17)20-10-4-5-19-12(10)15/h2-3,6,10H,4-5H2,1H3/t10-/m0/s1
InChIKeyNICNOGQAPRGKDG-JTQLQIEISA-N
MW281.22 g/mol
LogP1.08
Rot. Bonds4

About methyl 3-nitro-4-[(3S)-2-oxooxolan-3-yl]oxybenzoate

methyl 3-nitro-4-[(3S)-2-oxooxolan-3-yl]oxybenzoate (PubChem CID 129306819) has the molecular formula C12H11NO7 and a molecular weight of 281.22 g/mol. Its IUPAC name is methyl 3-nitro-4-[(3S)-2-oxooxolan-3-yl]oxybenzoate.

Molecular Properties

Compound Namemethyl 3-nitro-4-[(3S)-2-oxooxolan-3-yl]oxybenzoate
PubChem CID129306819
Molecular FormulaC12H11NO7
Molecular Weight281.22 g/mol
Exact Mass281.05
IUPAC Namemethyl 3-nitro-4-[(3S)-2-oxooxolan-3-yl]oxybenzoate
SMILESCOC(=O)c1ccc(O[C@H]2CCOC2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C12H11NO7/c1-18-11(14)7-2-3-9(8(6-7)13(16)17)20-10-4-5-19-12(10)15/h2-3,6,10H,4-5H2,1H3/t10-/m0/s1
InChIKeyNICNOGQAPRGKDG-JTQLQIEISA-N
XLogP1.08
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.22
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

(3S)-3-(4-methyl-2-nitrophenoxy)oxolan-2-one
CID 8538618
carbon dioxide;(3S)-3-(4-methyl-2-nitrophenoxy)oxolan-2-one
CID 159477919
ethane;3-(2-nitrophenoxy)oxolan-2-one
CID 91158220
[(3S)-2-oxooxolan-3-yl] 4-amino-3-nitrobenzoate
CID 7765649
[(3S)-2-oxooxolan-3-yl] 4-bromo-3-nitrobenzoate
CID 7363318
[(3R)-2-oxooxolan-3-yl] 4-methylsulfanyl-3-nitrobenzoate
CID 7678593
methyl 4-(3,3-difluorocyclobutyl)oxy-3-nitrobenzoate
CID 67170971
methyl 4-nitro-3-(oxan-4-yloxy)benzoate
CID 23204736
methyl 3-nitro-4-(trimethylsilylmethoxy)benzoate
CID 56529289
methyl 3-nitro-4-[(1S,2S)-2-prop-2-enoxycyclopentyl]oxybenzoate
CID 126650502
3-[2-(1-hydroxyethyl)-4-nitrophenoxy]oxolan-2-one
CID 116541994
3-[2-[(1S)-1-hydroxyethyl]-4-nitrophenoxy]oxolan-2-one
CID 104890419

Frequently Asked Questions

What is the IUPAC name of methyl 3-nitro-4-[(3S)-2-oxooxolan-3-yl]oxybenzoate?
The IUPAC name of methyl 3-nitro-4-[(3S)-2-oxooxolan-3-yl]oxybenzoate (CID 129306819) is methyl 3-nitro-4-[(3S)-2-oxooxolan-3-yl]oxybenzoate.
What is the SMILES notation for methyl 3-nitro-4-[(3S)-2-oxooxolan-3-yl]oxybenzoate?
The canonical SMILES for methyl 3-nitro-4-[(3S)-2-oxooxolan-3-yl]oxybenzoate is COC(=O)c1ccc(O[C@H]2CCOC2=O)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-nitro-4-[(3S)-2-oxooxolan-3-yl]oxybenzoate?
The InChIKey is NICNOGQAPRGKDG-JTQLQIEISA-N. The full InChI is InChI=1S/C12H11NO7/c1-18-11(14)7-2-3-9(8(6-7)13(16)17)20-10-4-5-19-12(10)15/h2-3,6,10H,4-5H2,1H3/t10-/m0/s1.
What are the key properties of methyl 3-nitro-4-[(3S)-2-oxooxolan-3-yl]oxybenzoate?
methyl 3-nitro-4-[(3S)-2-oxooxolan-3-yl]oxybenzoate has a molecular weight of 281.22 g/mol, XLogP of 1.08, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-nitro-4-[(3S)-2-oxooxolan-3-yl]oxybenzoate is sourced from PubChem (CID 129306819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).