[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2-(4-cyanophenoxy)propanoate

C19H17N3O6 — CID 55312899

IUPAC[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2-(4-cyanophenoxy)propanoate
SMILESCc1ccc(NC(=O)COC(=O)C(C)Oc2ccc(C#N)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H17N3O6/c1-12-3-6-15(9-17(12)22(25)26)21-18(23)11-27-19(24)13(2)28-16-7-4-14(10-20)5-8-16/h3-9,13H,11H2,1-2H3,(H,21,23)
InChIKeyAPHQUSJDDUDINV-UHFFFAOYSA-N
MW383.36 g/mol
LogP2.72
Rot. Bonds7

About [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2-(4-cyanophenoxy)propanoate

[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2-(4-cyanophenoxy)propanoate (PubChem CID 55312899) has the molecular formula C19H17N3O6 and a molecular weight of 383.36 g/mol. Its IUPAC name is [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2-(4-cyanophenoxy)propanoate.

Molecular Properties

Compound Name[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2-(4-cyanophenoxy)propanoate
PubChem CID55312899
Molecular FormulaC19H17N3O6
Molecular Weight383.36 g/mol
Exact Mass383.11
IUPAC Name[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2-(4-cyanophenoxy)propanoate
SMILESCc1ccc(NC(=O)COC(=O)C(C)Oc2ccc(C#N)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H17N3O6/c1-12-3-6-15(9-17(12)22(25)26)21-18(23)11-27-19(24)13(2)28-16-7-4-14(10-20)5-8-16/h3-9,13H,11H2,1-2H3,(H,21,23)
InChIKeyAPHQUSJDDUDINV-UHFFFAOYSA-N
XLogP2.72
TPSA131.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.36
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2-methylpropanoate
CID 40618321
[2-(4-methoxyanilino)-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate
CID 7984107
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-propan-2-yloxybenzoate
CID 2508491
[2-(4-ethylanilino)-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate
CID 7984171
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate
CID 7984294
[2-(3-acetylanilino)-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate
CID 7984052
[2-oxo-2-(4-phenylanilino)ethyl] (2S)-2-(4-cyanophenoxy)propanoate
CID 7977850
N-(4-methyl-3-nitrophenyl)-2-(4-nitrophenoxy)acetamide
CID 2632419
(2R)-2-(4-cyanophenoxy)-N-(4-fluoro-3-nitrophenyl)propanamide
CID 7831539
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate
CID 7983681
[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate
CID 8510532
[2-oxo-2-(propan-2-ylamino)ethyl] (2S)-2-(4-cyanophenoxy)propanoate
CID 7983615

Frequently Asked Questions

What is the IUPAC name of [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2-(4-cyanophenoxy)propanoate?
The IUPAC name of [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2-(4-cyanophenoxy)propanoate (CID 55312899) is [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2-(4-cyanophenoxy)propanoate.
What is the SMILES notation for [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2-(4-cyanophenoxy)propanoate?
The canonical SMILES for [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2-(4-cyanophenoxy)propanoate is Cc1ccc(NC(=O)COC(=O)C(C)Oc2ccc(C#N)cc2)cc1[N+](=O)[O-].
What is the InChIKey of [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2-(4-cyanophenoxy)propanoate?
The InChIKey is APHQUSJDDUDINV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O6/c1-12-3-6-15(9-17(12)22(25)26)21-18(23)11-27-19(24)13(2)28-16-7-4-14(10-20)5-8-16/h3-9,13H,11H2,1-2H3,(H,21,23).
What are the key properties of [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2-(4-cyanophenoxy)propanoate?
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2-(4-cyanophenoxy)propanoate has a molecular weight of 383.36 g/mol, XLogP of 2.72, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2-(4-cyanophenoxy)propanoate is sourced from PubChem (CID 55312899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).