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

C8H5ClFNO4 — CID 68983333

IUPAC2-(2-chloro-4-fluoro-5-nitrophenyl)acetic acid
SMILESO=C(O)Cc1cc([N+](=O)[O-])c(F)cc1Cl
InChIInChI=1S/C8H5ClFNO4/c9-5-3-6(10)7(11(14)15)1-4(5)2-8(12)13/h1,3H,2H2,(H,12,13)
InChIKeyKXGOPGAMAFTJCC-UHFFFAOYSA-N
MW233.58 g/mol
LogP2.01
Rot. Bonds3

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

2-(2-chloro-4-fluoro-5-nitrophenyl)acetic acid (PubChem CID 68983333) has the molecular formula C8H5ClFNO4 and a molecular weight of 233.58 g/mol. Its IUPAC name is 2-(2-chloro-4-fluoro-5-nitrophenyl)acetic acid.

Molecular Properties

Compound Name2-(2-chloro-4-fluoro-5-nitrophenyl)acetic acid
PubChem CID68983333
Molecular FormulaC8H5ClFNO4
Molecular Weight233.58 g/mol
Exact Mass232.99
IUPAC Name2-(2-chloro-4-fluoro-5-nitrophenyl)acetic acid
SMILESO=C(O)Cc1cc([N+](=O)[O-])c(F)cc1Cl
InChIInChI=1S/C8H5ClFNO4/c9-5-3-6(10)7(11(14)15)1-4(5)2-8(12)13/h1,3H,2H2,(H,12,13)
InChIKeyKXGOPGAMAFTJCC-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-(2-chloro-4-fluoro-5-nitrophenyl)acetic acid?
The IUPAC name of 2-(2-chloro-4-fluoro-5-nitrophenyl)acetic acid (CID 68983333) is 2-(2-chloro-4-fluoro-5-nitrophenyl)acetic acid.
What is the SMILES notation for 2-(2-chloro-4-fluoro-5-nitrophenyl)acetic acid?
The canonical SMILES for 2-(2-chloro-4-fluoro-5-nitrophenyl)acetic acid is O=C(O)Cc1cc([N+](=O)[O-])c(F)cc1Cl.
What is the InChIKey of 2-(2-chloro-4-fluoro-5-nitrophenyl)acetic acid?
The InChIKey is KXGOPGAMAFTJCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClFNO4/c9-5-3-6(10)7(11(14)15)1-4(5)2-8(12)13/h1,3H,2H2,(H,12,13).
What are the key properties of 2-(2-chloro-4-fluoro-5-nitrophenyl)acetic acid?
2-(2-chloro-4-fluoro-5-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-(2-chloro-4-fluoro-5-nitrophenyl)acetic acid is sourced from PubChem (CID 68983333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).