2-(4-chloro-2-fluoro-6-nitrophenoxy)propanoic acid

C9H7ClFNO5 — CID 134497457

IUPAC2-(4-chloro-2-fluoro-6-nitrophenoxy)propanoic acid
SMILESCC(Oc1c(F)cc(Cl)cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C9H7ClFNO5/c1-4(9(13)14)17-8-6(11)2-5(10)3-7(8)12(15)16/h2-4H,1H3,(H,13,14)
InChIKeyODZAPQVFWBQHQB-UHFFFAOYSA-N
MW263.61 g/mol
LogP2.24
Rot. Bonds4

About 2-(4-chloro-2-fluoro-6-nitrophenoxy)propanoic acid

2-(4-chloro-2-fluoro-6-nitrophenoxy)propanoic acid (PubChem CID 134497457) has the molecular formula C9H7ClFNO5 and a molecular weight of 263.61 g/mol. Its IUPAC name is 2-(4-chloro-2-fluoro-6-nitrophenoxy)propanoic acid.

Molecular Properties

Compound Name2-(4-chloro-2-fluoro-6-nitrophenoxy)propanoic acid
PubChem CID134497457
Molecular FormulaC9H7ClFNO5
Molecular Weight263.61 g/mol
Exact Mass263.00
IUPAC Name2-(4-chloro-2-fluoro-6-nitrophenoxy)propanoic acid
SMILESCC(Oc1c(F)cc(Cl)cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C9H7ClFNO5/c1-4(9(13)14)17-8-6(11)2-5(10)3-7(8)12(15)16/h2-4H,1H3,(H,13,14)
InChIKeyODZAPQVFWBQHQB-UHFFFAOYSA-N
XLogP2.24
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.61
LogP ≤ 52.24
H-Bond Donors ≤ 51
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

(2R)-2-(4-bromo-2-chloro-6-nitrophenoxy)propanoic acid
CID 122601562
methyl (2R)-2-(4-bromo-2-fluoro-6-nitrophenoxy)propanoate
CID 140746332
4-(1-carboxyethoxy)-3,5-difluorobenzoic acid
CID 79892067
(2S)-2-[4-chloro-2-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-nitrophenoxy]propanoic acid
CID 126413733
5-chloro-2-methoxy-3-nitrobenzoic acid
CID 43449069
2-[3-[3-(1-carboxyethoxy)-2-[2-chloro-4-(trifluoromethyl)phenyl]-4-nitrophenoxy]-2-[2-chloro-4-(trifluoromethyl)phenyl]-6-nitrophenoxy]propanoic acid
CID 21280017
(2S)-2-(2-chloro-3-nitrophenoxy)propanoic acid
CID 90041073
(2R)-2-[2-(4-chloro-2-nitrophenoxy)propanoylamino]propanoic acid
CID 119369892
2-(2,4-dimethyl-5-nitrophenoxy)propanoic acid
CID 70074643
4-(2-bromo-4-chloro-6-nitrophenoxy)pentan-2-one
CID 64699173
(2S)-2-(2-nitrophenoxy)propanoic acid
CID 841636
methyl 2-(4-chloro-2-nitrophenoxy)propanoate
CID 54941361

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-fluoro-6-nitrophenoxy)propanoic acid?
The IUPAC name of 2-(4-chloro-2-fluoro-6-nitrophenoxy)propanoic acid (CID 134497457) is 2-(4-chloro-2-fluoro-6-nitrophenoxy)propanoic acid.
What is the SMILES notation for 2-(4-chloro-2-fluoro-6-nitrophenoxy)propanoic acid?
The canonical SMILES for 2-(4-chloro-2-fluoro-6-nitrophenoxy)propanoic acid is CC(Oc1c(F)cc(Cl)cc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 2-(4-chloro-2-fluoro-6-nitrophenoxy)propanoic acid?
The InChIKey is ODZAPQVFWBQHQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClFNO5/c1-4(9(13)14)17-8-6(11)2-5(10)3-7(8)12(15)16/h2-4H,1H3,(H,13,14).
What are the key properties of 2-(4-chloro-2-fluoro-6-nitrophenoxy)propanoic acid?
2-(4-chloro-2-fluoro-6-nitrophenoxy)propanoic acid has a molecular weight of 263.61 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-fluoro-6-nitrophenoxy)propanoic acid is sourced from PubChem (CID 134497457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).