[(3S)-2-oxooxolan-3-yl] 4-bromo-3-nitrobenzoate

C11H8BrNO6 — CID 7363318

IUPAC[(3S)-2-oxooxolan-3-yl] 4-bromo-3-nitrobenzoate
SMILESO=C(O[C@H]1CCOC1=O)c1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C11H8BrNO6/c12-7-2-1-6(5-8(7)13(16)17)10(14)19-9-3-4-18-11(9)15/h1-2,5,9H,3-4H2/t9-/m0/s1
InChIKeyLTECVQUPCNBWHI-VIFPVBQESA-N
MW330.09 g/mol
LogP1.83
Rot. Bonds3

About [(3S)-2-oxooxolan-3-yl] 4-bromo-3-nitrobenzoate

[(3S)-2-oxooxolan-3-yl] 4-bromo-3-nitrobenzoate (PubChem CID 7363318) has the molecular formula C11H8BrNO6 and a molecular weight of 330.09 g/mol. Its IUPAC name is [(3S)-2-oxooxolan-3-yl] 4-bromo-3-nitrobenzoate.

Molecular Properties

Compound Name[(3S)-2-oxooxolan-3-yl] 4-bromo-3-nitrobenzoate
PubChem CID7363318
Molecular FormulaC11H8BrNO6
Molecular Weight330.09 g/mol
Exact Mass328.95
IUPAC Name[(3S)-2-oxooxolan-3-yl] 4-bromo-3-nitrobenzoate
SMILESO=C(O[C@H]1CCOC1=O)c1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C11H8BrNO6/c12-7-2-1-6(5-8(7)13(16)17)10(14)19-9-3-4-18-11(9)15/h1-2,5,9H,3-4H2/t9-/m0/s1
InChIKeyLTECVQUPCNBWHI-VIFPVBQESA-N
XLogP1.83
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.09
LogP ≤ 51.83
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

[(3S)-2-oxooxolan-3-yl] 4-amino-3-nitrobenzoate
CID 7765649
[(3R)-2-oxooxolan-3-yl] 4-methylsulfanyl-3-nitrobenzoate
CID 7678593
[(1R)-2-oxocyclohexyl] 4-bromo-3-nitrobenzoate
CID 7726068
oxetan-3-yl 4-bromo-3-nitrobenzoate
CID 102608476
methyl 3-nitro-4-[(3S)-2-oxooxolan-3-yl]oxybenzoate
CID 129306819
[(3R)-2-oxooxan-3-yl] 4-nitrobenzoate
CID 124653709
[(3R)-2-oxooxolan-3-yl] 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
CID 40987282
[(3R)-2-oxooxolan-3-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 7594952
[(3R)-2-oxooxolan-3-yl] 2-methyl-3-nitrobenzoate
CID 2361800
[(3S)-2-oxooxolan-3-yl] 4-chlorobenzoate
CID 2380151
oxolan-2-ylmethyl 4-bromo-3-nitrobenzoate
CID 55032168
[(3R)-2-oxooxolan-3-yl] 4-(hydroxymethyl)benzoate
CID 2538214

Frequently Asked Questions

What is the IUPAC name of [(3S)-2-oxooxolan-3-yl] 4-bromo-3-nitrobenzoate?
The IUPAC name of [(3S)-2-oxooxolan-3-yl] 4-bromo-3-nitrobenzoate (CID 7363318) is [(3S)-2-oxooxolan-3-yl] 4-bromo-3-nitrobenzoate.
What is the SMILES notation for [(3S)-2-oxooxolan-3-yl] 4-bromo-3-nitrobenzoate?
The canonical SMILES for [(3S)-2-oxooxolan-3-yl] 4-bromo-3-nitrobenzoate is O=C(O[C@H]1CCOC1=O)c1ccc(Br)c([N+](=O)[O-])c1.
What is the InChIKey of [(3S)-2-oxooxolan-3-yl] 4-bromo-3-nitrobenzoate?
The InChIKey is LTECVQUPCNBWHI-VIFPVBQESA-N. The full InChI is InChI=1S/C11H8BrNO6/c12-7-2-1-6(5-8(7)13(16)17)10(14)19-9-3-4-18-11(9)15/h1-2,5,9H,3-4H2/t9-/m0/s1.
What are the key properties of [(3S)-2-oxooxolan-3-yl] 4-bromo-3-nitrobenzoate?
[(3S)-2-oxooxolan-3-yl] 4-bromo-3-nitrobenzoate has a molecular weight of 330.09 g/mol, XLogP of 1.83, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-2-oxooxolan-3-yl] 4-bromo-3-nitrobenzoate is sourced from PubChem (CID 7363318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).