[2-(2-methylanilino)-2-oxoethyl] 2-(2-nitrophenoxy)acetate

C17H16N2O6 — CID 2626764

IUPAC[2-(2-methylanilino)-2-oxoethyl] 2-(2-nitrophenoxy)acetate
SMILESCc1ccccc1NC(=O)COC(=O)COc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H16N2O6/c1-12-6-2-3-7-13(12)18-16(20)10-25-17(21)11-24-15-9-5-4-8-14(15)19(22)23/h2-9H,10-11H2,1H3,(H,18,20)
InChIKeyCEOCMRURDCRJPN-UHFFFAOYSA-N
MW344.32 g/mol
LogP2.46
Rot. Bonds7

About [2-(2-methylanilino)-2-oxoethyl] 2-(2-nitrophenoxy)acetate

[2-(2-methylanilino)-2-oxoethyl] 2-(2-nitrophenoxy)acetate (PubChem CID 2626764) has the molecular formula C17H16N2O6 and a molecular weight of 344.32 g/mol. Its IUPAC name is [2-(2-methylanilino)-2-oxoethyl] 2-(2-nitrophenoxy)acetate.

Molecular Properties

Compound Name[2-(2-methylanilino)-2-oxoethyl] 2-(2-nitrophenoxy)acetate
PubChem CID2626764
Molecular FormulaC17H16N2O6
Molecular Weight344.32 g/mol
Exact Mass344.10
IUPAC Name[2-(2-methylanilino)-2-oxoethyl] 2-(2-nitrophenoxy)acetate
SMILESCc1ccccc1NC(=O)COC(=O)COc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H16N2O6/c1-12-6-2-3-7-13(12)18-16(20)10-25-17(21)11-24-15-9-5-4-8-14(15)19(22)23/h2-9H,10-11H2,1H3,(H,18,20)
InChIKeyCEOCMRURDCRJPN-UHFFFAOYSA-N
XLogP2.46
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.32
LogP ≤ 52.46
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

[2-(2,5-dimethylanilino)-2-oxoethyl] 2-(2-nitrophenoxy)acetate
CID 2626827
[2-oxo-2-(2-phenylanilino)ethyl] 2-(2-nitrophenoxy)acetate
CID 7788820
N-(2-methylphenyl)-4-(2-nitrophenoxy)butanamide
CID 84549591
[2-(2,5-difluoroanilino)-2-oxoethyl] 2-(2-nitrophenoxy)acetate
CID 2626465
[2-[2-[[2-[2-(2-nitrophenoxy)acetyl]oxyacetyl]amino]ethylamino]-2-oxoethyl] 2-(2-nitrophenoxy)acetate
CID 16540047
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-(2-nitrophenoxy)acetate
CID 2626869
N-(3-acetamido-2-methylphenyl)-2-(2-nitrophenoxy)acetamide
CID 134019256
[2-(4-tert-butylanilino)-2-oxoethyl] 2-(2-nitrophenoxy)acetate
CID 7789063
[2-(2-nitroanilino)-2-oxoethyl] 2-(2-phenylphenoxy)acetate
CID 8920193
[2-(2-nitroanilino)-2-oxoethyl] 2-(2,4,5-trichlorophenoxy)acetate
CID 5226542
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(2-fluorophenoxy)acetate
CID 7842445
N-(4-fluoro-2-methylphenyl)-2-(2-nitrophenoxy)acetamide
CID 7751875

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylanilino)-2-oxoethyl] 2-(2-nitrophenoxy)acetate?
The IUPAC name of [2-(2-methylanilino)-2-oxoethyl] 2-(2-nitrophenoxy)acetate (CID 2626764) is [2-(2-methylanilino)-2-oxoethyl] 2-(2-nitrophenoxy)acetate.
What is the SMILES notation for [2-(2-methylanilino)-2-oxoethyl] 2-(2-nitrophenoxy)acetate?
The canonical SMILES for [2-(2-methylanilino)-2-oxoethyl] 2-(2-nitrophenoxy)acetate is Cc1ccccc1NC(=O)COC(=O)COc1ccccc1[N+](=O)[O-].
What is the InChIKey of [2-(2-methylanilino)-2-oxoethyl] 2-(2-nitrophenoxy)acetate?
The InChIKey is CEOCMRURDCRJPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O6/c1-12-6-2-3-7-13(12)18-16(20)10-25-17(21)11-24-15-9-5-4-8-14(15)19(22)23/h2-9H,10-11H2,1H3,(H,18,20).
What are the key properties of [2-(2-methylanilino)-2-oxoethyl] 2-(2-nitrophenoxy)acetate?
[2-(2-methylanilino)-2-oxoethyl] 2-(2-nitrophenoxy)acetate has a molecular weight of 344.32 g/mol, XLogP of 2.46, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylanilino)-2-oxoethyl] 2-(2-nitrophenoxy)acetate is sourced from PubChem (CID 2626764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).