2-(4-chloro-5-fluoro-2-nitrophenyl)acetic acid

C8H5ClFNO4 — CID 86767882

IUPAC2-(4-chloro-5-fluoro-2-nitrophenyl)acetic acid
SMILESO=C(O)Cc1cc(F)c(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C8H5ClFNO4/c9-5-3-7(11(14)15)4(1-6(5)10)2-8(12)13/h1,3H,2H2,(H,12,13)
InChIKeyQSYPRQBMNKAZSN-UHFFFAOYSA-N
MW233.58 g/mol
LogP2.01
Rot. Bonds3

About 2-(4-chloro-5-fluoro-2-nitrophenyl)acetic acid

2-(4-chloro-5-fluoro-2-nitrophenyl)acetic acid (PubChem CID 86767882) has the molecular formula C8H5ClFNO4 and a molecular weight of 233.58 g/mol. Its IUPAC name is 2-(4-chloro-5-fluoro-2-nitrophenyl)acetic acid.

Molecular Properties

Compound Name2-(4-chloro-5-fluoro-2-nitrophenyl)acetic acid
PubChem CID86767882
Molecular FormulaC8H5ClFNO4
Molecular Weight233.58 g/mol
Exact Mass232.99
IUPAC Name2-(4-chloro-5-fluoro-2-nitrophenyl)acetic acid
SMILESO=C(O)Cc1cc(F)c(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C8H5ClFNO4/c9-5-3-7(11(14)15)4(1-6(5)10)2-8(12)13/h1,3H,2H2,(H,12,13)
InChIKeyQSYPRQBMNKAZSN-UHFFFAOYSA-N
XLogP2.01
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.58
LogP ≤ 52.01
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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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-5-fluoro-2-nitrophenyl)acetic acid?
The IUPAC name of 2-(4-chloro-5-fluoro-2-nitrophenyl)acetic acid (CID 86767882) is 2-(4-chloro-5-fluoro-2-nitrophenyl)acetic acid.
What is the SMILES notation for 2-(4-chloro-5-fluoro-2-nitrophenyl)acetic acid?
The canonical SMILES for 2-(4-chloro-5-fluoro-2-nitrophenyl)acetic acid is O=C(O)Cc1cc(F)c(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 2-(4-chloro-5-fluoro-2-nitrophenyl)acetic acid?
The InChIKey is QSYPRQBMNKAZSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClFNO4/c9-5-3-7(11(14)15)4(1-6(5)10)2-8(12)13/h1,3H,2H2,(H,12,13).
What are the key properties of 2-(4-chloro-5-fluoro-2-nitrophenyl)acetic acid?
2-(4-chloro-5-fluoro-2-nitrophenyl)acetic acid has a molecular weight of 233.58 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-5-fluoro-2-nitrophenyl)acetic acid is sourced from PubChem (CID 86767882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).