2-(4-bromo-2-fluoro-6-nitrophenyl)-2-hydroxyacetic acid

C8H5BrFNO5 — CID 118821996

IUPAC2-(4-bromo-2-fluoro-6-nitrophenyl)-2-hydroxyacetic acid
SMILESO=C(O)C(O)c1c(F)cc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C8H5BrFNO5/c9-3-1-4(10)6(7(12)8(13)14)5(2-3)11(15)16/h1-2,7,12H,(H,13,14)
InChIKeyPJIMRZUQMBFLSR-UHFFFAOYSA-N
MW294.03 g/mol
LogP1.61
Rot. Bonds3

About 2-(4-bromo-2-fluoro-6-nitrophenyl)-2-hydroxyacetic acid

2-(4-bromo-2-fluoro-6-nitrophenyl)-2-hydroxyacetic acid (PubChem CID 118821996) has the molecular formula C8H5BrFNO5 and a molecular weight of 294.03 g/mol. Its IUPAC name is 2-(4-bromo-2-fluoro-6-nitrophenyl)-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-(4-bromo-2-fluoro-6-nitrophenyl)-2-hydroxyacetic acid
PubChem CID118821996
Molecular FormulaC8H5BrFNO5
Molecular Weight294.03 g/mol
Exact Mass292.93
IUPAC Name2-(4-bromo-2-fluoro-6-nitrophenyl)-2-hydroxyacetic acid
SMILESO=C(O)C(O)c1c(F)cc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C8H5BrFNO5/c9-3-1-4(10)6(7(12)8(13)14)5(2-3)11(15)16/h1-2,7,12H,(H,13,14)
InChIKeyPJIMRZUQMBFLSR-UHFFFAOYSA-N
XLogP1.61
TPSA100.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.03
LogP ≤ 51.61
H-Bond Donors ≤ 52
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

5-bromo-2-(difluoromethyl)-1-fluoro-3-nitrobenzene
CID 118816368
2-(4-bromo-3-fluoro-5-nitrophenyl)-2-hydroxyacetic acid
CID 131270724
(2R)-2-(4-bromo-2-nitrophenyl)-2-hydroxyacetic acid
CID 131418621
2-(3-fluoro-2-methyl-6-nitrophenyl)-2-hydroxyacetic acid
CID 131557302
(2S)-2-(4-fluoro-3-nitrophenyl)-2-hydroxyacetic acid
CID 131433935
2-(2,5-difluoro-3-nitrophenyl)-2-hydroxyacetic acid
CID 119021216
2-(5-bromo-2-fluoro-3-nitrophenyl)acetic acid
CID 131613589
2-[6-bromo-3-nitro-2-(trifluoromethyl)phenyl]-2-hydroxyacetic acid
CID 171000450
2-[4-(difluoromethoxy)-2-methyl-6-nitrophenyl]-2-hydroxyacetic acid
CID 171027896
5-bromo-2-fluoro-3-nitrophenol
CID 131137935
2-(2-fluoro-5-methyl-3-nitrophenyl)-2-hydroxyacetic acid
CID 131566605
methyl (2R)-2-(4-bromo-2-fluoro-6-nitrophenoxy)propanoate
CID 140746332

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-fluoro-6-nitrophenyl)-2-hydroxyacetic acid?
The IUPAC name of 2-(4-bromo-2-fluoro-6-nitrophenyl)-2-hydroxyacetic acid (CID 118821996) is 2-(4-bromo-2-fluoro-6-nitrophenyl)-2-hydroxyacetic acid.
What is the SMILES notation for 2-(4-bromo-2-fluoro-6-nitrophenyl)-2-hydroxyacetic acid?
The canonical SMILES for 2-(4-bromo-2-fluoro-6-nitrophenyl)-2-hydroxyacetic acid is O=C(O)C(O)c1c(F)cc(Br)cc1[N+](=O)[O-].
What is the InChIKey of 2-(4-bromo-2-fluoro-6-nitrophenyl)-2-hydroxyacetic acid?
The InChIKey is PJIMRZUQMBFLSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrFNO5/c9-3-1-4(10)6(7(12)8(13)14)5(2-3)11(15)16/h1-2,7,12H,(H,13,14).
What are the key properties of 2-(4-bromo-2-fluoro-6-nitrophenyl)-2-hydroxyacetic acid?
2-(4-bromo-2-fluoro-6-nitrophenyl)-2-hydroxyacetic acid has a molecular weight of 294.03 g/mol, XLogP of 1.61, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-fluoro-6-nitrophenyl)-2-hydroxyacetic acid is sourced from PubChem (CID 118821996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).