[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(2,5-dimethylphenoxy)acetate

C19H20N2O6 — CID 8918508

IUPAC[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(2,5-dimethylphenoxy)acetate
SMILESCc1ccc(C)c(OCC(=O)O[C@H](C)C(=O)Nc2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C19H20N2O6/c1-12-8-9-13(2)17(10-12)26-11-18(22)27-14(3)19(23)20-15-6-4-5-7-16(15)21(24)25/h4-10,14H,11H2,1-3H3,(H,20,23)/t14-/m1/s1
InChIKeyUVUUDXSUCNFWQX-CQSZACIVSA-N
MW372.38 g/mol
LogP3.16
Rot. Bonds7

About [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(2,5-dimethylphenoxy)acetate

[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(2,5-dimethylphenoxy)acetate (PubChem CID 8918508) has the molecular formula C19H20N2O6 and a molecular weight of 372.38 g/mol. Its IUPAC name is [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(2,5-dimethylphenoxy)acetate.

Molecular Properties

Compound Name[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(2,5-dimethylphenoxy)acetate
PubChem CID8918508
Molecular FormulaC19H20N2O6
Molecular Weight372.38 g/mol
Exact Mass372.13
IUPAC Name[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(2,5-dimethylphenoxy)acetate
SMILESCc1ccc(C)c(OCC(=O)O[C@H](C)C(=O)Nc2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C19H20N2O6/c1-12-8-9-13(2)17(10-12)26-11-18(22)27-14(3)19(23)20-15-6-4-5-7-16(15)21(24)25/h4-10,14H,11H2,1-3H3,(H,20,23)/t14-/m1/s1
InChIKeyUVUUDXSUCNFWQX-CQSZACIVSA-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

[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(2-chloro-5-methylphenoxy)acetate
CID 7570461
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(2,5-dimethylphenoxy)acetate
CID 8918402
[(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-ethoxyphenoxy)acetate
CID 7844573
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(2,4-dichlorophenoxy)acetate
CID 7764686
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(2-fluorophenoxy)acetate
CID 9140232
[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 2-(2,5-dimethylphenoxy)acetate
CID 8918480
[(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-formylphenoxy)acetate
CID 8609191
[1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-(2-nitrophenoxy)acetate
CID 4187033
[1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(3-chlorophenoxy)acetate
CID 42985973
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3-(4-methylphenoxy)propanoate
CID 7840639

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(2,5-dimethylphenoxy)acetate?
The IUPAC name of [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(2,5-dimethylphenoxy)acetate (CID 8918508) is [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(2,5-dimethylphenoxy)acetate.
What is the SMILES notation for [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(2,5-dimethylphenoxy)acetate?
The canonical SMILES for [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(2,5-dimethylphenoxy)acetate is Cc1ccc(C)c(OCC(=O)O[C@H](C)C(=O)Nc2ccccc2[N+](=O)[O-])c1.
What is the InChIKey of [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(2,5-dimethylphenoxy)acetate?
The InChIKey is UVUUDXSUCNFWQX-CQSZACIVSA-N. The full InChI is InChI=1S/C19H20N2O6/c1-12-8-9-13(2)17(10-12)26-11-18(22)27-14(3)19(23)20-15-6-4-5-7-16(15)21(24)25/h4-10,14H,11H2,1-3H3,(H,20,23)/t14-/m1/s1.
What are the key properties of [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(2,5-dimethylphenoxy)acetate?
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(2,5-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 [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(2,5-dimethylphenoxy)acetate is sourced from PubChem (CID 8918508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).