[(1S)-1-(2-chlorophenyl)ethyl] 2-(2-nitrophenoxy)acetate

C16H14ClNO5 — CID 7889861

IUPAC[(1S)-1-(2-chlorophenyl)ethyl] 2-(2-nitrophenoxy)acetate
SMILESC[C@H](OC(=O)COc1ccccc1[N+](=O)[O-])c1ccccc1Cl
InChIInChI=1S/C16H14ClNO5/c1-11(12-6-2-3-7-13(12)17)23-16(19)10-22-15-9-5-4-8-14(15)18(20)21/h2-9,11H,10H2,1H3/t11-/m0/s1
InChIKeyBJKKZDQVAGJVGS-NSHDSACASA-N
MW335.74 g/mol
LogP3.93
Rot. Bonds6

About [(1S)-1-(2-chlorophenyl)ethyl] 2-(2-nitrophenoxy)acetate

[(1S)-1-(2-chlorophenyl)ethyl] 2-(2-nitrophenoxy)acetate (PubChem CID 7889861) has the molecular formula C16H14ClNO5 and a molecular weight of 335.74 g/mol. Its IUPAC name is [(1S)-1-(2-chlorophenyl)ethyl] 2-(2-nitrophenoxy)acetate.

Molecular Properties

Compound Name[(1S)-1-(2-chlorophenyl)ethyl] 2-(2-nitrophenoxy)acetate
PubChem CID7889861
Molecular FormulaC16H14ClNO5
Molecular Weight335.74 g/mol
Exact Mass335.06
IUPAC Name[(1S)-1-(2-chlorophenyl)ethyl] 2-(2-nitrophenoxy)acetate
SMILESC[C@H](OC(=O)COc1ccccc1[N+](=O)[O-])c1ccccc1Cl
InChIInChI=1S/C16H14ClNO5/c1-11(12-6-2-3-7-13(12)17)23-16(19)10-22-15-9-5-4-8-14(15)18(20)21/h2-9,11H,10H2,1H3/t11-/m0/s1
InChIKeyBJKKZDQVAGJVGS-NSHDSACASA-N
XLogP3.93
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.74
LogP ≤ 53.93
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

[1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-(2-nitrophenoxy)acetate
CID 4187033
[(2S)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 2-(2-nitrophenoxy)acetate
CID 7788951
2-(2,6-dichlorophenoxy)ethyl 2-(2-nitrophenoxy)acetate
CID 7789050
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-(2-nitrophenoxy)acetate
CID 7788780
[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 2-(2-nitrophenoxy)acetate
CID 9412966
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(2-ethoxyphenoxy)acetate
CID 7844573
[1-(1-adamantyl)-1-oxopropan-2-yl] 2-(2-nitrophenoxy)acetate
CID 55318628
(2-fluorophenyl) 2-(2-nitrophenoxy)acetate
CID 7900804
propan-2-yl 2-(2-bromo-3-nitrophenoxy)acetate
CID 113497784
N-[(1R)-1-(2-methoxyphenyl)ethyl]-2-(2-nitrophenoxy)acetamide
CID 7719046
methyl 2-(2-chlorophenyl)-2-[4-[2-(2-nitrophenoxy)acetyl]piperazin-1-yl]acetate
CID 55473804
(4-chloro-3-ethylphenyl) 2-(2-nitrophenoxy)acetate
CID 8920644

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(2-chlorophenyl)ethyl] 2-(2-nitrophenoxy)acetate?
The IUPAC name of [(1S)-1-(2-chlorophenyl)ethyl] 2-(2-nitrophenoxy)acetate (CID 7889861) is [(1S)-1-(2-chlorophenyl)ethyl] 2-(2-nitrophenoxy)acetate.
What is the SMILES notation for [(1S)-1-(2-chlorophenyl)ethyl] 2-(2-nitrophenoxy)acetate?
The canonical SMILES for [(1S)-1-(2-chlorophenyl)ethyl] 2-(2-nitrophenoxy)acetate is C[C@H](OC(=O)COc1ccccc1[N+](=O)[O-])c1ccccc1Cl.
What is the InChIKey of [(1S)-1-(2-chlorophenyl)ethyl] 2-(2-nitrophenoxy)acetate?
The InChIKey is BJKKZDQVAGJVGS-NSHDSACASA-N. The full InChI is InChI=1S/C16H14ClNO5/c1-11(12-6-2-3-7-13(12)17)23-16(19)10-22-15-9-5-4-8-14(15)18(20)21/h2-9,11H,10H2,1H3/t11-/m0/s1.
What are the key properties of [(1S)-1-(2-chlorophenyl)ethyl] 2-(2-nitrophenoxy)acetate?
[(1S)-1-(2-chlorophenyl)ethyl] 2-(2-nitrophenoxy)acetate has a molecular weight of 335.74 g/mol, XLogP of 3.93, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(2-chlorophenyl)ethyl] 2-(2-nitrophenoxy)acetate is sourced from PubChem (CID 7889861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).