3-(4-chloro-2-nitrophenoxy)-3-oxopropanoic acid

C9H6ClNO6 — CID 54286951

IUPAC3-(4-chloro-2-nitrophenoxy)-3-oxopropanoic acid
SMILESO=C(O)CC(=O)Oc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C9H6ClNO6/c10-5-1-2-7(6(3-5)11(15)16)17-9(14)4-8(12)13/h1-3H,4H2,(H,12,13)
InChIKeyRUULDNVHALFILJ-UHFFFAOYSA-N
MW259.60 g/mol
LogP1.63
Rot. Bonds4

About 3-(4-chloro-2-nitrophenoxy)-3-oxopropanoic acid

3-(4-chloro-2-nitrophenoxy)-3-oxopropanoic acid (PubChem CID 54286951) has the molecular formula C9H6ClNO6 and a molecular weight of 259.60 g/mol. Its IUPAC name is 3-(4-chloro-2-nitrophenoxy)-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(4-chloro-2-nitrophenoxy)-3-oxopropanoic acid
PubChem CID54286951
Molecular FormulaC9H6ClNO6
Molecular Weight259.60 g/mol
Exact Mass258.99
IUPAC Name3-(4-chloro-2-nitrophenoxy)-3-oxopropanoic acid
SMILESO=C(O)CC(=O)Oc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C9H6ClNO6/c10-5-1-2-7(6(3-5)11(15)16)17-9(14)4-8(12)13/h1-3H,4H2,(H,12,13)
InChIKeyRUULDNVHALFILJ-UHFFFAOYSA-N
XLogP1.63
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.60
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-chloro-2-nitrophenyl) 2-phenoxyacetate
CID 4287531
2-(4-chloro-2-nitrophenoxy)acetic acid
CID 715650
4-chloro-1-(4-chloro-2-nitrophenoxy)-2-nitrobenzene
CID 57272170
(2R)-1-(4-chloro-2-nitrophenoxy)propan-2-ol
CID 106933009
2-(4-chloro-2-nitrophenoxy)butanoate
CID 57346613
(2R)-2-[2-(4-chloro-2-nitrophenoxy)propanoylamino]propanoic acid
CID 119369892
2-(4-chloro-2-nitrophenoxy)-2,2-difluoroacetic acid
CID 43651868
methyl 2-(4-chloro-2-nitrophenoxy)propanoate
CID 54941361
2-(4-chloro-2-nitrophenoxy)-3-methoxypropanehydrazide
CID 103229241
(2R)-2-(4-chloro-2-nitrophenoxy)-N-ethylpropanamide
CID 8601126
3-(4-chloro-2-nitrophenoxy)propan-1-ol
CID 43509924
1-O-ethyl 3-O-methyl 2-(4-chloro-2-nitrophenoxy)propanedioate
CID 70046550

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-nitrophenoxy)-3-oxopropanoic acid?
The IUPAC name of 3-(4-chloro-2-nitrophenoxy)-3-oxopropanoic acid (CID 54286951) is 3-(4-chloro-2-nitrophenoxy)-3-oxopropanoic acid.
What is the SMILES notation for 3-(4-chloro-2-nitrophenoxy)-3-oxopropanoic acid?
The canonical SMILES for 3-(4-chloro-2-nitrophenoxy)-3-oxopropanoic acid is O=C(O)CC(=O)Oc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 3-(4-chloro-2-nitrophenoxy)-3-oxopropanoic acid?
The InChIKey is RUULDNVHALFILJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClNO6/c10-5-1-2-7(6(3-5)11(15)16)17-9(14)4-8(12)13/h1-3H,4H2,(H,12,13).
What are the key properties of 3-(4-chloro-2-nitrophenoxy)-3-oxopropanoic acid?
3-(4-chloro-2-nitrophenoxy)-3-oxopropanoic acid has a molecular weight of 259.60 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-nitrophenoxy)-3-oxopropanoic acid is sourced from PubChem (CID 54286951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).