methyl 5-bromo-2-fluoro-4-methyl-3-nitrobenzoate

C9H7BrFNO4 — CID 134818579

IUPACmethyl 5-bromo-2-fluoro-4-methyl-3-nitrobenzoate
SMILESCOC(=O)c1cc(Br)c(C)c([N+](=O)[O-])c1F
InChIInChI=1S/C9H7BrFNO4/c1-4-6(10)3-5(9(13)16-2)7(11)8(4)12(14)15/h3H,1-2H3
InChIKeyMDIUAQCVFIYYCX-UHFFFAOYSA-N
MW292.06 g/mol
LogP2.59
Rot. Bonds2

About methyl 5-bromo-2-fluoro-4-methyl-3-nitrobenzoate

methyl 5-bromo-2-fluoro-4-methyl-3-nitrobenzoate (PubChem CID 134818579) has the molecular formula C9H7BrFNO4 and a molecular weight of 292.06 g/mol. Its IUPAC name is methyl 5-bromo-2-fluoro-4-methyl-3-nitrobenzoate.

Molecular Properties

Compound Namemethyl 5-bromo-2-fluoro-4-methyl-3-nitrobenzoate
PubChem CID134818579
Molecular FormulaC9H7BrFNO4
Molecular Weight292.06 g/mol
Exact Mass290.95
IUPAC Namemethyl 5-bromo-2-fluoro-4-methyl-3-nitrobenzoate
SMILESCOC(=O)c1cc(Br)c(C)c([N+](=O)[O-])c1F
InChIInChI=1S/C9H7BrFNO4/c1-4-6(10)3-5(9(13)16-2)7(11)8(4)12(14)15/h3H,1-2H3
InChIKeyMDIUAQCVFIYYCX-UHFFFAOYSA-N
XLogP2.59
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.06
LogP ≤ 52.59
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-bromo-5-fluoro-2-nitrobenzoate
CID 131273964
methyl 2-fluoro-4-methyl-3-nitrobenzoate
CID 131875204
methyl 5-bromo-3-fluoro-2-nitrobenzoate
CID 131273968
methyl 4-bromo-5-chloro-3-fluoro-2-nitrobenzoate
CID 170388525
methyl 3-fluoro-5-methyl-2-nitrobenzoate
CID 134648376
ethane;methyl 4-amino-5-bromo-2-fluoro-3-methylbenzoate
CID 176931839
methyl 2-bromo-4-fluoro-3-nitrobenzoate
CID 131273963
methyl 5-bromo-4-methyl-2-nitrobenzoate
CID 131297350
methyl 3,4-difluoro-2-nitrobenzoate
CID 134648338
methyl 3,4-dibromo-2-nitrobenzoate
CID 171022557
methyl 2-bromo-5-methyl-4-nitrobenzoate
CID 131297356
methyl 2-fluoro-3-methyl-4-nitrobenzoate
CID 90442178

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-2-fluoro-4-methyl-3-nitrobenzoate?
The IUPAC name of methyl 5-bromo-2-fluoro-4-methyl-3-nitrobenzoate (CID 134818579) is methyl 5-bromo-2-fluoro-4-methyl-3-nitrobenzoate.
What is the SMILES notation for methyl 5-bromo-2-fluoro-4-methyl-3-nitrobenzoate?
The canonical SMILES for methyl 5-bromo-2-fluoro-4-methyl-3-nitrobenzoate is COC(=O)c1cc(Br)c(C)c([N+](=O)[O-])c1F.
What is the InChIKey of methyl 5-bromo-2-fluoro-4-methyl-3-nitrobenzoate?
The InChIKey is MDIUAQCVFIYYCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrFNO4/c1-4-6(10)3-5(9(13)16-2)7(11)8(4)12(14)15/h3H,1-2H3.
What are the key properties of methyl 5-bromo-2-fluoro-4-methyl-3-nitrobenzoate?
methyl 5-bromo-2-fluoro-4-methyl-3-nitrobenzoate has a molecular weight of 292.06 g/mol, XLogP of 2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-2-fluoro-4-methyl-3-nitrobenzoate is sourced from PubChem (CID 134818579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).