methyl 2-[2-(2-chlorophenyl)-4-nitrophenoxy]acetate

C15H12ClNO5 — CID 165352732

IUPACmethyl 2-[2-(2-chlorophenyl)-4-nitrophenoxy]acetate
SMILESCOC(=O)COc1ccc([N+](=O)[O-])cc1-c1ccccc1Cl
InChIInChI=1S/C15H12ClNO5/c1-21-15(18)9-22-14-7-6-10(17(19)20)8-12(14)11-4-2-3-5-13(11)16/h2-8H,9H2,1H3
InChIKeyAASJYOGTRFRPPB-UHFFFAOYSA-N
MW321.72 g/mol
LogP3.47
Rot. Bonds5

About methyl 2-[2-(2-chlorophenyl)-4-nitrophenoxy]acetate

methyl 2-[2-(2-chlorophenyl)-4-nitrophenoxy]acetate (PubChem CID 165352732) has the molecular formula C15H12ClNO5 and a molecular weight of 321.72 g/mol. Its IUPAC name is methyl 2-[2-(2-chlorophenyl)-4-nitrophenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(2-chlorophenyl)-4-nitrophenoxy]acetate
PubChem CID165352732
Molecular FormulaC15H12ClNO5
Molecular Weight321.72 g/mol
Exact Mass321.04
IUPAC Namemethyl 2-[2-(2-chlorophenyl)-4-nitrophenoxy]acetate
SMILESCOC(=O)COc1ccc([N+](=O)[O-])cc1-c1ccccc1Cl
InChIInChI=1S/C15H12ClNO5/c1-21-15(18)9-22-14-7-6-10(17(19)20)8-12(14)11-4-2-3-5-13(11)16/h2-8H,9H2,1H3
InChIKeyAASJYOGTRFRPPB-UHFFFAOYSA-N
XLogP3.47
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.72
LogP ≤ 53.47
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'}

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Related Compounds

methyl 2-(2-acetyl-4-nitrophenoxy)acetate
CID 13499189
1-(2-chlorophenyl)-2-methoxy-4-nitrobenzene
CID 134109564
1-chloro-2-(2-ethoxyphenyl)-4-nitrobenzene
CID 91404265
(2-chloro-4-nitrophenyl) 2-(2-fluorophenoxy)acetate
CID 8881772
1-(2-chlorophenyl)-2-(2-methyl-4-nitrophenoxy)ethanone
CID 115766252
[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-(2-chlorophenoxy)acetate
CID 2593684
N-(2-chlorophenyl)-2-[methyl-[2-(4-nitro-2-phenylphenoxy)acetyl]amino]acetamide
CID 20994918
(3-nitrophenyl) 2-(2-chlorophenoxy)acetate
CID 4810670
methyl 2-[(2-chlorophenyl)methoxy]-5-nitrobenzoate
CID 91681745
2-(2-chloro-4-nitrophenoxy)-N-[(1S)-1-(2-chlorophenyl)ethyl]acetamide
CID 7866109
2-(2-chloro-4-nitrophenoxy)-N-ethylacetamide
CID 18074297
methyl 2-[2-[5-(2-chlorophenoxy)-2-nitrophenoxy]phenoxy]acetate
CID 57130868

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(2-chlorophenyl)-4-nitrophenoxy]acetate?
The IUPAC name of methyl 2-[2-(2-chlorophenyl)-4-nitrophenoxy]acetate (CID 165352732) is methyl 2-[2-(2-chlorophenyl)-4-nitrophenoxy]acetate.
What is the SMILES notation for methyl 2-[2-(2-chlorophenyl)-4-nitrophenoxy]acetate?
The canonical SMILES for methyl 2-[2-(2-chlorophenyl)-4-nitrophenoxy]acetate is COC(=O)COc1ccc([N+](=O)[O-])cc1-c1ccccc1Cl.
What is the InChIKey of methyl 2-[2-(2-chlorophenyl)-4-nitrophenoxy]acetate?
The InChIKey is AASJYOGTRFRPPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNO5/c1-21-15(18)9-22-14-7-6-10(17(19)20)8-12(14)11-4-2-3-5-13(11)16/h2-8H,9H2,1H3.
What are the key properties of methyl 2-[2-(2-chlorophenyl)-4-nitrophenoxy]acetate?
methyl 2-[2-(2-chlorophenyl)-4-nitrophenoxy]acetate has a molecular weight of 321.72 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(2-chlorophenyl)-4-nitrophenoxy]acetate is sourced from PubChem (CID 165352732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).