methyl 5-bromo-3-fluoro-2-nitrobenzoate

C8H5BrFNO4 — CID 131273968

IUPACmethyl 5-bromo-3-fluoro-2-nitrobenzoate
SMILESCOC(=O)c1cc(Br)cc(F)c1[N+](=O)[O-]
InChIInChI=1S/C8H5BrFNO4/c1-15-8(12)5-2-4(9)3-6(10)7(5)11(13)14/h2-3H,1H3
InChIKeyGMPCOZFSFQABDM-UHFFFAOYSA-N
MW278.03 g/mol
LogP2.28
Rot. Bonds2

About methyl 5-bromo-3-fluoro-2-nitrobenzoate

methyl 5-bromo-3-fluoro-2-nitrobenzoate (PubChem CID 131273968) has the molecular formula C8H5BrFNO4 and a molecular weight of 278.03 g/mol. Its IUPAC name is methyl 5-bromo-3-fluoro-2-nitrobenzoate.

Molecular Properties

Compound Namemethyl 5-bromo-3-fluoro-2-nitrobenzoate
PubChem CID131273968
Molecular FormulaC8H5BrFNO4
Molecular Weight278.03 g/mol
Exact Mass276.94
IUPAC Namemethyl 5-bromo-3-fluoro-2-nitrobenzoate
SMILESCOC(=O)c1cc(Br)cc(F)c1[N+](=O)[O-]
InChIInChI=1S/C8H5BrFNO4/c1-15-8(12)5-2-4(9)3-6(10)7(5)11(13)14/h2-3H,1H3
InChIKeyGMPCOZFSFQABDM-UHFFFAOYSA-N
XLogP2.28
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.03
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3-fluoro-5-methyl-2-nitrobenzoate
CID 134648376
ethyl 5-bromo-3-fluoro-2-nitrobenzoate
CID 134633551
methyl 5-bromo-3-methoxy-2-nitrobenzoate
CID 3527523
methyl 5-bromo-3-(bromomethyl)-2-nitrobenzoate
CID 171024306
methyl 3-bromo-5-fluoro-2-nitrobenzoate
CID 131273964
methyl 5-cyano-3-fluoro-2-nitrobenzoate
CID 134647283
methyl 2-bromo-4-fluoro-3-nitrobenzoate
CID 131273963
methyl 4-bromo-5-chloro-3-fluoro-2-nitrobenzoate
CID 170388525
4-bromo-2-methoxycarbonyl-6-nitrophenolate
CID 7072360
dimethyl 5-hydroxy-2-nitrobenzene-1,3-dicarboxylate
CID 23452882
methyl 5-bromo-2-fluoro-4-methyl-3-nitrobenzoate
CID 134818579
methyl 3,4-difluoro-2-nitrobenzoate
CID 134648338

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-3-fluoro-2-nitrobenzoate?
The IUPAC name of methyl 5-bromo-3-fluoro-2-nitrobenzoate (CID 131273968) is methyl 5-bromo-3-fluoro-2-nitrobenzoate.
What is the SMILES notation for methyl 5-bromo-3-fluoro-2-nitrobenzoate?
The canonical SMILES for methyl 5-bromo-3-fluoro-2-nitrobenzoate is COC(=O)c1cc(Br)cc(F)c1[N+](=O)[O-].
What is the InChIKey of methyl 5-bromo-3-fluoro-2-nitrobenzoate?
The InChIKey is GMPCOZFSFQABDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrFNO4/c1-15-8(12)5-2-4(9)3-6(10)7(5)11(13)14/h2-3H,1H3.
What are the key properties of methyl 5-bromo-3-fluoro-2-nitrobenzoate?
methyl 5-bromo-3-fluoro-2-nitrobenzoate has a molecular weight of 278.03 g/mol, XLogP of 2.28, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-3-fluoro-2-nitrobenzoate is sourced from PubChem (CID 131273968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).