[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(2,4-dichlorophenoxy)acetate

C17H14Cl2N2O6 — CID 7764686

IUPAC[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(2,4-dichlorophenoxy)acetate
SMILESC[C@H](OC(=O)COc1ccc(Cl)cc1Cl)C(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H14Cl2N2O6/c1-10(17(23)20-13-4-2-3-5-14(13)21(24)25)27-16(22)9-26-15-7-6-11(18)8-12(15)19/h2-8,10H,9H2,1H3,(H,20,23)/t10-/m0/s1
InChIKeyOSRCTMMRUHFIGV-JTQLQIEISA-N
MW413.21 g/mol
LogP3.85
Rot. Bonds7

About [(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(2,4-dichlorophenoxy)acetate

[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(2,4-dichlorophenoxy)acetate (PubChem CID 7764686) has the molecular formula C17H14Cl2N2O6 and a molecular weight of 413.21 g/mol. Its IUPAC name is [(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(2,4-dichlorophenoxy)acetate.

Molecular Properties

Compound Name[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(2,4-dichlorophenoxy)acetate
PubChem CID7764686
Molecular FormulaC17H14Cl2N2O6
Molecular Weight413.21 g/mol
Exact Mass412.02
IUPAC Name[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(2,4-dichlorophenoxy)acetate
SMILESC[C@H](OC(=O)COc1ccc(Cl)cc1Cl)C(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H14Cl2N2O6/c1-10(17(23)20-13-4-2-3-5-14(13)21(24)25)27-16(22)9-26-15-7-6-11(18)8-12(15)19/h2-8,10H,9H2,1H3,(H,20,23)/t10-/m0/s1
InChIKeyOSRCTMMRUHFIGV-JTQLQIEISA-N
XLogP3.85
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.21
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(2-chloro-5-methylphenoxy)acetate
CID 7570461
[1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(3-chlorophenoxy)acetate
CID 42985973
[1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-(2-nitrophenoxy)acetate
CID 4187033
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(2-fluorophenoxy)acetate
CID 9140232
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(4-chloro-2,6-dimethylphenoxy)acetate
CID 8631488
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(2,5-dimethylphenoxy)acetate
CID 8918508
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(2-ethoxyphenoxy)acetate
CID 7844573
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2,4-dichlorobenzoate
CID 7508353
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(2,3-dimethylphenoxy)acetate
CID 7982032
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(2-formylphenoxy)acetate
CID 8609191
[1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(2-bromo-4-chlorophenoxy)acetate
CID 42973290
[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-(2-cyanophenoxy)acetate
CID 9274542

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(2,4-dichlorophenoxy)acetate?
The IUPAC name of [(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(2,4-dichlorophenoxy)acetate (CID 7764686) is [(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(2,4-dichlorophenoxy)acetate.
What is the SMILES notation for [(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(2,4-dichlorophenoxy)acetate?
The canonical SMILES for [(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(2,4-dichlorophenoxy)acetate is C[C@H](OC(=O)COc1ccc(Cl)cc1Cl)C(=O)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of [(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(2,4-dichlorophenoxy)acetate?
The InChIKey is OSRCTMMRUHFIGV-JTQLQIEISA-N. The full InChI is InChI=1S/C17H14Cl2N2O6/c1-10(17(23)20-13-4-2-3-5-14(13)21(24)25)27-16(22)9-26-15-7-6-11(18)8-12(15)19/h2-8,10H,9H2,1H3,(H,20,23)/t10-/m0/s1.
What are the key properties of [(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(2,4-dichlorophenoxy)acetate?
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(2,4-dichlorophenoxy)acetate has a molecular weight of 413.21 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(2,4-dichlorophenoxy)acetate is sourced from PubChem (CID 7764686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).