2-(5-bromo-2-fluoro-3-nitrophenyl)acetic acid

C8H5BrFNO4 — CID 131613589

IUPAC2-(5-bromo-2-fluoro-3-nitrophenyl)acetic acid
SMILESO=C(O)Cc1cc(Br)cc([N+](=O)[O-])c1F
InChIInChI=1S/C8H5BrFNO4/c9-5-1-4(2-7(12)13)8(10)6(3-5)11(14)15/h1,3H,2H2,(H,12,13)
InChIKeyAPWYEFLWSPAXCD-UHFFFAOYSA-N
MW278.03 g/mol
LogP2.12
Rot. Bonds3

About 2-(5-bromo-2-fluoro-3-nitrophenyl)acetic acid

2-(5-bromo-2-fluoro-3-nitrophenyl)acetic acid (PubChem CID 131613589) has the molecular formula C8H5BrFNO4 and a molecular weight of 278.03 g/mol. Its IUPAC name is 2-(5-bromo-2-fluoro-3-nitrophenyl)acetic acid.

Molecular Properties

Compound Name2-(5-bromo-2-fluoro-3-nitrophenyl)acetic acid
PubChem CID131613589
Molecular FormulaC8H5BrFNO4
Molecular Weight278.03 g/mol
Exact Mass276.94
IUPAC Name2-(5-bromo-2-fluoro-3-nitrophenyl)acetic acid
SMILESO=C(O)Cc1cc(Br)cc([N+](=O)[O-])c1F
InChIInChI=1S/C8H5BrFNO4/c9-5-1-4(2-7(12)13)8(10)6(3-5)11(14)15/h1,3H,2H2,(H,12,13)
InChIKeyAPWYEFLWSPAXCD-UHFFFAOYSA-N
XLogP2.12
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.03
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

2-(5-bromo-2-methyl-3-nitrophenyl)acetic acid
CID 53482079
5-bromo-2-fluoro-3-nitrophenol
CID 131137935
2-(5-bromo-2-fluoro-4-nitrophenyl)acetic acid
CID 90489680
2-(3,5-dibromo-2-fluorophenyl)acetic acid
CID 2773982
1-(5-bromo-2-fluoro-3-nitrophenyl)-2-chloroethanone
CID 131626004
5-bromo-1-(difluoromethyl)-2-fluoro-3-nitrobenzene
CID 131050884
2-(5-bromo-3-chloro-2-fluorophenyl)acetic acid
CID 83402830
2-(4-bromo-3-fluoro-5-nitrophenyl)acetic acid
CID 118827340
2-[(4-bromo-2-nitrophenyl)methylsulfanyl]acetic acid
CID 114380683
2-[3-(bromomethyl)-2-fluoro-5-nitrophenyl]acetic acid
CID 171010724
2-(5-bromo-3-chloro-2-nitrophenyl)acetic acid
CID 131537690
5-bromo-2-fluoro-1-nitro-3-(trifluoromethyl)benzene
CID 21091423

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-fluoro-3-nitrophenyl)acetic acid?
The IUPAC name of 2-(5-bromo-2-fluoro-3-nitrophenyl)acetic acid (CID 131613589) is 2-(5-bromo-2-fluoro-3-nitrophenyl)acetic acid.
What is the SMILES notation for 2-(5-bromo-2-fluoro-3-nitrophenyl)acetic acid?
The canonical SMILES for 2-(5-bromo-2-fluoro-3-nitrophenyl)acetic acid is O=C(O)Cc1cc(Br)cc([N+](=O)[O-])c1F.
What is the InChIKey of 2-(5-bromo-2-fluoro-3-nitrophenyl)acetic acid?
The InChIKey is APWYEFLWSPAXCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrFNO4/c9-5-1-4(2-7(12)13)8(10)6(3-5)11(14)15/h1,3H,2H2,(H,12,13).
What are the key properties of 2-(5-bromo-2-fluoro-3-nitrophenyl)acetic acid?
2-(5-bromo-2-fluoro-3-nitrophenyl)acetic acid has a molecular weight of 278.03 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-fluoro-3-nitrophenyl)acetic acid is sourced from PubChem (CID 131613589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).