methyl 2-[5-(bromomethyl)-2-fluoro-4-nitrophenyl]acetate

C10H9BrFNO4 — CID 171018826

IUPACmethyl 2-[5-(bromomethyl)-2-fluoro-4-nitrophenyl]acetate
SMILESCOC(=O)Cc1cc(CBr)c([N+](=O)[O-])cc1F
InChIInChI=1S/C10H9BrFNO4/c1-17-10(14)3-6-2-7(5-11)9(13(15)16)4-8(6)12/h2,4H,3,5H2,1H3
InChIKeyLPASJFCACZSUBX-UHFFFAOYSA-N
MW306.09 g/mol
LogP2.34
Rot. Bonds4

About methyl 2-[5-(bromomethyl)-2-fluoro-4-nitrophenyl]acetate

methyl 2-[5-(bromomethyl)-2-fluoro-4-nitrophenyl]acetate (PubChem CID 171018826) has the molecular formula C10H9BrFNO4 and a molecular weight of 306.09 g/mol. Its IUPAC name is methyl 2-[5-(bromomethyl)-2-fluoro-4-nitrophenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-(bromomethyl)-2-fluoro-4-nitrophenyl]acetate
PubChem CID171018826
Molecular FormulaC10H9BrFNO4
Molecular Weight306.09 g/mol
Exact Mass304.97
IUPAC Namemethyl 2-[5-(bromomethyl)-2-fluoro-4-nitrophenyl]acetate
SMILESCOC(=O)Cc1cc(CBr)c([N+](=O)[O-])cc1F
InChIInChI=1S/C10H9BrFNO4/c1-17-10(14)3-6-2-7(5-11)9(13(15)16)4-8(6)12/h2,4H,3,5H2,1H3
InChIKeyLPASJFCACZSUBX-UHFFFAOYSA-N
XLogP2.34
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.09
LogP ≤ 52.34
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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Related Compounds

methyl 2-(2-fluoro-4-formyl-5-nitrophenyl)acetate
CID 171010654
methyl 2-[2-(bromomethyl)-4-methyl-5-nitrophenyl]acetate
CID 171019819
methyl 2-[2-(bromomethyl)-4-methoxy-5-nitrophenyl]acetate
CID 171018954
1,5-bis(bromomethyl)-2,4-dinitrobenzene
CID 3532624
methyl 2-[5-(bromomethyl)-4-(difluoromethoxy)-2-fluorophenyl]acetate
CID 171017398
methyl 2-(4-bromo-2-formyl-5-nitrophenyl)acetate
CID 171015081
methyl 2-(2-nitrophenyl)acetate
CID 520464
methyl 2-(3-bromo-4-fluoro-2-methoxy-5-nitrophenyl)acetate
CID 118612852
methyl 2-(3,5-difluoro-2-nitrophenyl)acetate
CID 121228600
methyl 5-(bromomethyl)-2-chloro-4-nitrobenzoate
CID 171014313
methyl 2-[2-(bromomethyl)-5-fluoro-4-methylphenyl]acetate
CID 171018002
2-[5-(bromomethyl)-4-methoxy-2-nitrophenyl]acetic acid
CID 171011245

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-(bromomethyl)-2-fluoro-4-nitrophenyl]acetate?
The IUPAC name of methyl 2-[5-(bromomethyl)-2-fluoro-4-nitrophenyl]acetate (CID 171018826) is methyl 2-[5-(bromomethyl)-2-fluoro-4-nitrophenyl]acetate.
What is the SMILES notation for methyl 2-[5-(bromomethyl)-2-fluoro-4-nitrophenyl]acetate?
The canonical SMILES for methyl 2-[5-(bromomethyl)-2-fluoro-4-nitrophenyl]acetate is COC(=O)Cc1cc(CBr)c([N+](=O)[O-])cc1F.
What is the InChIKey of methyl 2-[5-(bromomethyl)-2-fluoro-4-nitrophenyl]acetate?
The InChIKey is LPASJFCACZSUBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrFNO4/c1-17-10(14)3-6-2-7(5-11)9(13(15)16)4-8(6)12/h2,4H,3,5H2,1H3.
What are the key properties of methyl 2-[5-(bromomethyl)-2-fluoro-4-nitrophenyl]acetate?
methyl 2-[5-(bromomethyl)-2-fluoro-4-nitrophenyl]acetate has a molecular weight of 306.09 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-(bromomethyl)-2-fluoro-4-nitrophenyl]acetate is sourced from PubChem (CID 171018826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).