[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(2,3-dimethylphenoxy)acetate

C19H20N2O6 — CID 7982032

IUPAC[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(2,3-dimethylphenoxy)acetate
SMILESCc1cccc(OCC(=O)O[C@@H](C)C(=O)Nc2ccccc2[N+](=O)[O-])c1C
InChIInChI=1S/C19H20N2O6/c1-12-7-6-10-17(13(12)2)26-11-18(22)27-14(3)19(23)20-15-8-4-5-9-16(15)21(24)25/h4-10,14H,11H2,1-3H3,(H,20,23)/t14-/m0/s1
InChIKeyJLHVZRGOJUABIN-AWEZNQCLSA-N
MW372.38 g/mol
LogP3.16
Rot. Bonds7

About [(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(2,3-dimethylphenoxy)acetate

[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(2,3-dimethylphenoxy)acetate (PubChem CID 7982032) has the molecular formula C19H20N2O6 and a molecular weight of 372.38 g/mol. Its IUPAC name is [(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(2,3-dimethylphenoxy)acetate.

Molecular Properties

Compound Name[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(2,3-dimethylphenoxy)acetate
PubChem CID7982032
Molecular FormulaC19H20N2O6
Molecular Weight372.38 g/mol
Exact Mass372.13
IUPAC Name[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(2,3-dimethylphenoxy)acetate
SMILESCc1cccc(OCC(=O)O[C@@H](C)C(=O)Nc2ccccc2[N+](=O)[O-])c1C
InChIInChI=1S/C19H20N2O6/c1-12-7-6-10-17(13(12)2)26-11-18(22)27-14(3)19(23)20-15-8-4-5-9-16(15)21(24)25/h4-10,14H,11H2,1-3H3,(H,20,23)/t14-/m0/s1
InChIKeyJLHVZRGOJUABIN-AWEZNQCLSA-N
XLogP3.16
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 53.16
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

[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(2-ethoxyphenoxy)acetate
CID 7844573
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(2-fluorophenoxy)acetate
CID 9140232
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(2,5-dimethylphenoxy)acetate
CID 8918508
2-(2,3-dimethylphenoxy)-N-(2-nitrophenyl)propanamide
CID 53266753
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(2-formylphenoxy)acetate
CID 8609191
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(2-chloro-5-methylphenoxy)acetate
CID 7570461
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(4-chloro-2,6-dimethylphenoxy)acetate
CID 8631488
[1-oxo-1-(2-phenylanilino)propan-2-yl] 2-(2-nitrophenoxy)acetate
CID 42968431
[(2S)-1-anilino-1-oxopropan-2-yl] 2-(2,3-dimethylphenoxy)acetate
CID 7981984
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(2,4-dichlorophenoxy)acetate
CID 7764686
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2,3-dimethylbenzoate
CID 7968311
[1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-(2-nitrophenoxy)acetate
CID 4187033

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(2,3-dimethylphenoxy)acetate?
The IUPAC name of [(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(2,3-dimethylphenoxy)acetate (CID 7982032) is [(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(2,3-dimethylphenoxy)acetate.
What is the SMILES notation for [(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(2,3-dimethylphenoxy)acetate?
The canonical SMILES for [(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(2,3-dimethylphenoxy)acetate is Cc1cccc(OCC(=O)O[C@@H](C)C(=O)Nc2ccccc2[N+](=O)[O-])c1C.
What is the InChIKey of [(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(2,3-dimethylphenoxy)acetate?
The InChIKey is JLHVZRGOJUABIN-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H20N2O6/c1-12-7-6-10-17(13(12)2)26-11-18(22)27-14(3)19(23)20-15-8-4-5-9-16(15)21(24)25/h4-10,14H,11H2,1-3H3,(H,20,23)/t14-/m0/s1.
What are the key properties of [(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(2,3-dimethylphenoxy)acetate?
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(2,3-dimethylphenoxy)acetate has a molecular weight of 372.38 g/mol, XLogP of 3.16, 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-(2,3-dimethylphenoxy)acetate is sourced from PubChem (CID 7982032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).