(4-chloro-2-nitrophenyl) 2-phenoxyacetate

C14H10ClNO5 — CID 4287531

IUPAC(4-chloro-2-nitrophenyl) 2-phenoxyacetate
SMILESO=C(COc1ccccc1)Oc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C14H10ClNO5/c15-10-6-7-13(12(8-10)16(18)19)21-14(17)9-20-11-4-2-1-3-5-11/h1-8H,9H2
InChIKeyVSBFQMZLYHTKNQ-UHFFFAOYSA-N
MW307.69 g/mol
LogP3.23
Rot. Bonds5

About (4-chloro-2-nitrophenyl) 2-phenoxyacetate

(4-chloro-2-nitrophenyl) 2-phenoxyacetate (PubChem CID 4287531) has the molecular formula C14H10ClNO5 and a molecular weight of 307.69 g/mol. Its IUPAC name is (4-chloro-2-nitrophenyl) 2-phenoxyacetate.

Molecular Properties

Compound Name(4-chloro-2-nitrophenyl) 2-phenoxyacetate
PubChem CID4287531
Molecular FormulaC14H10ClNO5
Molecular Weight307.69 g/mol
Exact Mass307.02
IUPAC Name(4-chloro-2-nitrophenyl) 2-phenoxyacetate
SMILESO=C(COc1ccccc1)Oc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C14H10ClNO5/c15-10-6-7-13(12(8-10)16(18)19)21-14(17)9-20-11-4-2-1-3-5-11/h1-8H,9H2
InChIKeyVSBFQMZLYHTKNQ-UHFFFAOYSA-N
XLogP3.23
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.69
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

3-(4-chloro-2-nitrophenoxy)-3-oxopropanoic acid
CID 54286951
2-(4-chloro-2-nitrophenoxy)acetic acid
CID 715650
(2-nitrophenyl) 2-(4-nitrophenoxy)acetate
CID 3340763
(2-chloro-4-nitrophenyl) 2-(4-benzoylphenoxy)acetate
CID 8881767
2-(4-chloro-2-nitrophenoxy)-N-[(1S)-1-phenylethyl]acetamide
CID 7991131
4-chloro-1-nitro-2-(2-phenoxyethoxy)benzene
CID 78976905
4-chloro-1-(2-methylprop-2-enoxy)-2-nitrobenzene
CID 46850457
4-chloro-1-(4-chloro-2-nitrophenoxy)-2-nitrobenzene
CID 57272170
(2R)-1-(4-chloro-2-nitrophenoxy)propan-2-ol
CID 106933009
3-(4-chloro-2-nitrophenoxy)propan-1-ol
CID 43509924
4-chloro-1-[(2-chlorophenyl)methoxy]-2-nitrobenzene
CID 134122523
(2-fluorophenyl) 2-(2-nitrophenoxy)acetate
CID 7900804

Frequently Asked Questions

What is the IUPAC name of (4-chloro-2-nitrophenyl) 2-phenoxyacetate?
The IUPAC name of (4-chloro-2-nitrophenyl) 2-phenoxyacetate (CID 4287531) is (4-chloro-2-nitrophenyl) 2-phenoxyacetate.
What is the SMILES notation for (4-chloro-2-nitrophenyl) 2-phenoxyacetate?
The canonical SMILES for (4-chloro-2-nitrophenyl) 2-phenoxyacetate is O=C(COc1ccccc1)Oc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of (4-chloro-2-nitrophenyl) 2-phenoxyacetate?
The InChIKey is VSBFQMZLYHTKNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClNO5/c15-10-6-7-13(12(8-10)16(18)19)21-14(17)9-20-11-4-2-1-3-5-11/h1-8H,9H2.
What are the key properties of (4-chloro-2-nitrophenyl) 2-phenoxyacetate?
(4-chloro-2-nitrophenyl) 2-phenoxyacetate has a molecular weight of 307.69 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-2-nitrophenyl) 2-phenoxyacetate is sourced from PubChem (CID 4287531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).