[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2-methylpropanoate

C13H16N2O5 — CID 40618321

IUPAC[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2-methylpropanoate
SMILESCc1ccc(NC(=O)COC(=O)C(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C13H16N2O5/c1-8(2)13(17)20-7-12(16)14-10-5-4-9(3)11(6-10)15(18)19/h4-6,8H,7H2,1-3H3,(H,14,16)
InChIKeyITGYJYDNQPPWGF-UHFFFAOYSA-N
MW280.28 g/mol
LogP2.04
Rot. Bonds5

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

[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2-methylpropanoate (PubChem CID 40618321) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2-methylpropanoate.

Molecular Properties

Compound Name[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2-methylpropanoate
PubChem CID40618321
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Name[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2-methylpropanoate
SMILESCc1ccc(NC(=O)COC(=O)C(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C13H16N2O5/c1-8(2)13(17)20-7-12(16)14-10-5-4-9(3)11(6-10)15(18)19/h4-6,8H,7H2,1-3H3,(H,14,16)
InChIKeyITGYJYDNQPPWGF-UHFFFAOYSA-N
XLogP2.04
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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] 4-methylbenzoate
CID 2506662
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-propan-2-yloxybenzoate
CID 2508491
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-nitrobenzoate
CID 2502226
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2,5-dimethylbenzoate
CID 2520076
N-(4-methyl-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112604937
4-methyl-N-(4-methyl-3-nitrophenyl)pentanamide
CID 39753327
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2-(4-cyanophenoxy)propanoate
CID 55312899
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] (2R)-2-(furan-2-carbonylamino)propanoate
CID 2110544
[2-(3,4-dimethylanilino)-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 2628663
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] pyridine-3-carboxylate
CID 5180290
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 2505075
N-(4-methyl-3-nitrophenyl)-2-(4-nitrophenoxy)acetamide
CID 2632419

Frequently Asked Questions

What is the IUPAC name of [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2-methylpropanoate?
The IUPAC name of [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2-methylpropanoate (CID 40618321) is [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2-methylpropanoate.
What is the SMILES notation for [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2-methylpropanoate?
The canonical SMILES for [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2-methylpropanoate is Cc1ccc(NC(=O)COC(=O)C(C)C)cc1[N+](=O)[O-].
What is the InChIKey of [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2-methylpropanoate?
The InChIKey is ITGYJYDNQPPWGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5/c1-8(2)13(17)20-7-12(16)14-10-5-4-9(3)11(6-10)15(18)19/h4-6,8H,7H2,1-3H3,(H,14,16).
What are the key properties of [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2-methylpropanoate?
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2-methylpropanoate has a molecular weight of 280.28 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2-methylpropanoate is sourced from PubChem (CID 40618321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).