methyl 2-(bromomethyl)-3-fluoro-6-nitrobenzoate

C9H7BrFNO4 — CID 59849217

IUPACmethyl 2-(bromomethyl)-3-fluoro-6-nitrobenzoate
SMILESCOC(=O)c1c([N+](=O)[O-])ccc(F)c1CBr
InChIInChI=1S/C9H7BrFNO4/c1-16-9(13)8-5(4-10)6(11)2-3-7(8)12(14)15/h2-3H,4H2,1H3
InChIKeySPWMFURGCSMNKX-UHFFFAOYSA-N
MW292.06 g/mol
LogP2.42
Rot. Bonds3

About methyl 2-(bromomethyl)-3-fluoro-6-nitrobenzoate

methyl 2-(bromomethyl)-3-fluoro-6-nitrobenzoate (PubChem CID 59849217) has the molecular formula C9H7BrFNO4 and a molecular weight of 292.06 g/mol. Its IUPAC name is methyl 2-(bromomethyl)-3-fluoro-6-nitrobenzoate.

Molecular Properties

Compound Namemethyl 2-(bromomethyl)-3-fluoro-6-nitrobenzoate
PubChem CID59849217
Molecular FormulaC9H7BrFNO4
Molecular Weight292.06 g/mol
Exact Mass290.95
IUPAC Namemethyl 2-(bromomethyl)-3-fluoro-6-nitrobenzoate
SMILESCOC(=O)c1c([N+](=O)[O-])ccc(F)c1CBr
InChIInChI=1S/C9H7BrFNO4/c1-16-9(13)8-5(4-10)6(11)2-3-7(8)12(14)15/h2-3H,4H2,1H3
InChIKeySPWMFURGCSMNKX-UHFFFAOYSA-N
XLogP2.42
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.06
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(bromomethyl)-3-fluoro-6-nitrobenzoate?
The IUPAC name of methyl 2-(bromomethyl)-3-fluoro-6-nitrobenzoate (CID 59849217) is methyl 2-(bromomethyl)-3-fluoro-6-nitrobenzoate.
What is the SMILES notation for methyl 2-(bromomethyl)-3-fluoro-6-nitrobenzoate?
The canonical SMILES for methyl 2-(bromomethyl)-3-fluoro-6-nitrobenzoate is COC(=O)c1c([N+](=O)[O-])ccc(F)c1CBr.
What is the InChIKey of methyl 2-(bromomethyl)-3-fluoro-6-nitrobenzoate?
The InChIKey is SPWMFURGCSMNKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrFNO4/c1-16-9(13)8-5(4-10)6(11)2-3-7(8)12(14)15/h2-3H,4H2,1H3.
What are the key properties of methyl 2-(bromomethyl)-3-fluoro-6-nitrobenzoate?
methyl 2-(bromomethyl)-3-fluoro-6-nitrobenzoate has a molecular weight of 292.06 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(bromomethyl)-3-fluoro-6-nitrobenzoate is sourced from PubChem (CID 59849217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).