oxetan-3-yl 4-bromo-3-nitrobenzoate

C10H8BrNO5 — CID 102608476

IUPACoxetan-3-yl 4-bromo-3-nitrobenzoate
SMILESO=C(OC1COC1)c1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C10H8BrNO5/c11-8-2-1-6(3-9(8)12(14)15)10(13)17-7-4-16-5-7/h1-3,7H,4-5H2
InChIKeyKLOQVZXXEXJHGC-UHFFFAOYSA-N
MW302.08 g/mol
LogP1.91
Rot. Bonds3

About oxetan-3-yl 4-bromo-3-nitrobenzoate

oxetan-3-yl 4-bromo-3-nitrobenzoate (PubChem CID 102608476) has the molecular formula C10H8BrNO5 and a molecular weight of 302.08 g/mol. Its IUPAC name is oxetan-3-yl 4-bromo-3-nitrobenzoate.

Molecular Properties

Compound Nameoxetan-3-yl 4-bromo-3-nitrobenzoate
PubChem CID102608476
Molecular FormulaC10H8BrNO5
Molecular Weight302.08 g/mol
Exact Mass300.96
IUPAC Nameoxetan-3-yl 4-bromo-3-nitrobenzoate
SMILESO=C(OC1COC1)c1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C10H8BrNO5/c11-8-2-1-6(3-9(8)12(14)15)10(13)17-7-4-16-5-7/h1-3,7H,4-5H2
InChIKeyKLOQVZXXEXJHGC-UHFFFAOYSA-N
XLogP1.91
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.08
LogP ≤ 51.91
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

[(3S)-2-oxooxolan-3-yl] 4-bromo-3-nitrobenzoate
CID 7363318
[(1R)-2-oxocyclohexyl] 4-bromo-3-nitrobenzoate
CID 7726068
oxolan-2-ylmethyl 4-bromo-3-nitrobenzoate
CID 55032168
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-bromo-3-nitrobenzoate
CID 7726026
cycloheptyl 4-fluoro-3-nitrobenzoate
CID 60659718
cyclohexyl 4-fluoro-3-nitrobenzoate
CID 60659804
cycloheptyl 3-fluoro-4-nitrobenzoate
CID 63118950
cyclohexyl 4-amino-3-nitrobenzoate
CID 47143466
[(3S)-oxolan-3-yl] 4-bromo-2-nitrobenzoate
CID 96565280
2-phenoxyethyl 4-bromo-3-nitrobenzoate
CID 7363278
phenacyl 4-bromo-3-nitrobenzoate
CID 1422605
1-(4-bromo-3-nitrophenyl)propan-1-one
CID 3362692

Frequently Asked Questions

What is the IUPAC name of oxetan-3-yl 4-bromo-3-nitrobenzoate?
The IUPAC name of oxetan-3-yl 4-bromo-3-nitrobenzoate (CID 102608476) is oxetan-3-yl 4-bromo-3-nitrobenzoate.
What is the SMILES notation for oxetan-3-yl 4-bromo-3-nitrobenzoate?
The canonical SMILES for oxetan-3-yl 4-bromo-3-nitrobenzoate is O=C(OC1COC1)c1ccc(Br)c([N+](=O)[O-])c1.
What is the InChIKey of oxetan-3-yl 4-bromo-3-nitrobenzoate?
The InChIKey is KLOQVZXXEXJHGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrNO5/c11-8-2-1-6(3-9(8)12(14)15)10(13)17-7-4-16-5-7/h1-3,7H,4-5H2.
What are the key properties of oxetan-3-yl 4-bromo-3-nitrobenzoate?
oxetan-3-yl 4-bromo-3-nitrobenzoate has a molecular weight of 302.08 g/mol, XLogP of 1.91, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for oxetan-3-yl 4-bromo-3-nitrobenzoate is sourced from PubChem (CID 102608476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).