oxolan-2-ylmethyl 4-bromo-3-nitrobenzoate

C12H12BrNO5 — CID 55032168

IUPACoxolan-2-ylmethyl 4-bromo-3-nitrobenzoate
SMILESO=C(OCC1CCCO1)c1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C12H12BrNO5/c13-10-4-3-8(6-11(10)14(16)17)12(15)19-7-9-2-1-5-18-9/h3-4,6,9H,1-2,5,7H2
InChIKeyCFHRAHWEHDWTMP-UHFFFAOYSA-N
MW330.13 g/mol
LogP2.69
Rot. Bonds4

About oxolan-2-ylmethyl 4-bromo-3-nitrobenzoate

oxolan-2-ylmethyl 4-bromo-3-nitrobenzoate (PubChem CID 55032168) has the molecular formula C12H12BrNO5 and a molecular weight of 330.13 g/mol. Its IUPAC name is oxolan-2-ylmethyl 4-bromo-3-nitrobenzoate.

Molecular Properties

Compound Nameoxolan-2-ylmethyl 4-bromo-3-nitrobenzoate
PubChem CID55032168
Molecular FormulaC12H12BrNO5
Molecular Weight330.13 g/mol
Exact Mass328.99
IUPAC Nameoxolan-2-ylmethyl 4-bromo-3-nitrobenzoate
SMILESO=C(OCC1CCCO1)c1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C12H12BrNO5/c13-10-4-3-8(6-11(10)14(16)17)12(15)19-7-9-2-1-5-18-9/h3-4,6,9H,1-2,5,7H2
InChIKeyCFHRAHWEHDWTMP-UHFFFAOYSA-N
XLogP2.69
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.13
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

oxolan-2-ylmethyl 4-amino-3-nitrobenzoate
CID 42915193
[(2R)-oxolan-2-yl]methyl 4-nitrobenzoate
CID 36688887
[(2R)-oxolan-2-yl]methyl 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 124838931
oxolan-2-ylmethyl 5-chloro-2-nitrobenzoate
CID 60643030
bis(oxiran-2-ylmethyl) 2-nitrobenzene-1,4-dicarboxylate
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[4-(oxolan-2-ylmethoxycarbonyl)phenyl] 3-nitrobenzoate
CID 17201532
oxolan-2-ylmethyl 2,6-difluoro-3-nitrobenzoate
CID 103741476
oxolan-2-ylmethyl 4-aminobenzoate
CID 21240891
[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4-bromo-3-nitrobenzoate
CID 7363353
[(2R)-oxolan-2-yl]methyl 2-bromobenzoate
CID 2375210
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 4-chloro-3-nitrobenzoate
CID 2622287
[(2S)-oxolan-2-yl]methyl 4-chloro-3-sulfamoylbenzoate
CID 39902965

Frequently Asked Questions

What is the IUPAC name of oxolan-2-ylmethyl 4-bromo-3-nitrobenzoate?
The IUPAC name of oxolan-2-ylmethyl 4-bromo-3-nitrobenzoate (CID 55032168) is oxolan-2-ylmethyl 4-bromo-3-nitrobenzoate.
What is the SMILES notation for oxolan-2-ylmethyl 4-bromo-3-nitrobenzoate?
The canonical SMILES for oxolan-2-ylmethyl 4-bromo-3-nitrobenzoate is O=C(OCC1CCCO1)c1ccc(Br)c([N+](=O)[O-])c1.
What is the InChIKey of oxolan-2-ylmethyl 4-bromo-3-nitrobenzoate?
The InChIKey is CFHRAHWEHDWTMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO5/c13-10-4-3-8(6-11(10)14(16)17)12(15)19-7-9-2-1-5-18-9/h3-4,6,9H,1-2,5,7H2.
What are the key properties of oxolan-2-ylmethyl 4-bromo-3-nitrobenzoate?
oxolan-2-ylmethyl 4-bromo-3-nitrobenzoate has a molecular weight of 330.13 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-2-ylmethyl 4-bromo-3-nitrobenzoate is sourced from PubChem (CID 55032168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).