2-[2-(bromomethyl)-5-fluoro-4-nitrophenyl]acetic acid

C9H7BrFNO4 — CID 171010475

IUPAC2-[2-(bromomethyl)-5-fluoro-4-nitrophenyl]acetic acid
SMILESO=C(O)Cc1cc(F)c([N+](=O)[O-])cc1CBr
InChIInChI=1S/C9H7BrFNO4/c10-4-6-2-8(12(15)16)7(11)1-5(6)3-9(13)14/h1-2H,3-4H2,(H,13,14)
InChIKeyZVFYKYXRQIEUBJ-UHFFFAOYSA-N
MW292.06 g/mol
LogP2.26
Rot. Bonds4

About 2-[2-(bromomethyl)-5-fluoro-4-nitrophenyl]acetic acid

2-[2-(bromomethyl)-5-fluoro-4-nitrophenyl]acetic acid (PubChem CID 171010475) has the molecular formula C9H7BrFNO4 and a molecular weight of 292.06 g/mol. Its IUPAC name is 2-[2-(bromomethyl)-5-fluoro-4-nitrophenyl]acetic acid.

Molecular Properties

Compound Name2-[2-(bromomethyl)-5-fluoro-4-nitrophenyl]acetic acid
PubChem CID171010475
Molecular FormulaC9H7BrFNO4
Molecular Weight292.06 g/mol
Exact Mass290.95
IUPAC Name2-[2-(bromomethyl)-5-fluoro-4-nitrophenyl]acetic acid
SMILESO=C(O)Cc1cc(F)c([N+](=O)[O-])cc1CBr
InChIInChI=1S/C9H7BrFNO4/c10-4-6-2-8(12(15)16)7(11)1-5(6)3-9(13)14/h1-2H,3-4H2,(H,13,14)
InChIKeyZVFYKYXRQIEUBJ-UHFFFAOYSA-N
XLogP2.26
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.06
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

1-(bromomethyl)-2-chloro-4-fluoro-5-nitrobenzene
CID 117062601
2-(5-bromo-2-fluoro-4-nitrophenyl)acetic acid
CID 90489680
2-[2-(bromomethyl)-5-fluoro-3-nitrophenyl]acetic acid
CID 171011427
2-[3-(bromomethyl)-2-fluoro-5-nitrophenyl]acetic acid
CID 171010724
2-[5-(bromomethyl)-4-methyl-2-nitrophenyl]acetic acid
CID 171012046
2-(4-fluoro-2-methyl-5-nitrophenyl)acetic acid;2-(4-fluoro-2-methylphenyl)acetic acid
CID 158047916
(2,4-difluoro-5-nitrophenyl)methanol
CID 43753541
2-(4-bromo-3-fluoro-5-nitrophenyl)acetic acid
CID 118827340
1,4-difluoro-2,5-dinitrobenzene
CID 14951568
2-(5-bromo-2-fluoro-3-nitrophenyl)acetic acid
CID 131613589
acetic acid;1,2,4-trifluoro-5-nitrobenzene
CID 174830046
2-[5-(bromomethyl)-4-methoxy-2-nitrophenyl]acetic acid
CID 171011245

Frequently Asked Questions

What is the IUPAC name of 2-[2-(bromomethyl)-5-fluoro-4-nitrophenyl]acetic acid?
The IUPAC name of 2-[2-(bromomethyl)-5-fluoro-4-nitrophenyl]acetic acid (CID 171010475) is 2-[2-(bromomethyl)-5-fluoro-4-nitrophenyl]acetic acid.
What is the SMILES notation for 2-[2-(bromomethyl)-5-fluoro-4-nitrophenyl]acetic acid?
The canonical SMILES for 2-[2-(bromomethyl)-5-fluoro-4-nitrophenyl]acetic acid is O=C(O)Cc1cc(F)c([N+](=O)[O-])cc1CBr.
What is the InChIKey of 2-[2-(bromomethyl)-5-fluoro-4-nitrophenyl]acetic acid?
The InChIKey is ZVFYKYXRQIEUBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrFNO4/c10-4-6-2-8(12(15)16)7(11)1-5(6)3-9(13)14/h1-2H,3-4H2,(H,13,14).
What are the key properties of 2-[2-(bromomethyl)-5-fluoro-4-nitrophenyl]acetic acid?
2-[2-(bromomethyl)-5-fluoro-4-nitrophenyl]acetic acid has a molecular weight of 292.06 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(bromomethyl)-5-fluoro-4-nitrophenyl]acetic acid is sourced from PubChem (CID 171010475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).