ethyl 2-(2-methyl-5-nitroanilino)-2-oxoacetate

C11H12N2O5 — CID 2261647

IUPACethyl 2-(2-methyl-5-nitroanilino)-2-oxoacetate
SMILESCCOC(=O)C(=O)Nc1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C11H12N2O5/c1-3-18-11(15)10(14)12-9-6-8(13(16)17)5-4-7(9)2/h4-6H,3H2,1-2H3,(H,12,14)
InChIKeyLXMZRMFHPXLTQE-UHFFFAOYSA-N
MW252.23 g/mol
LogP1.40
Rot. Bonds3

About ethyl 2-(2-methyl-5-nitroanilino)-2-oxoacetate

ethyl 2-(2-methyl-5-nitroanilino)-2-oxoacetate (PubChem CID 2261647) has the molecular formula C11H12N2O5 and a molecular weight of 252.23 g/mol. Its IUPAC name is ethyl 2-(2-methyl-5-nitroanilino)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(2-methyl-5-nitroanilino)-2-oxoacetate
PubChem CID2261647
Molecular FormulaC11H12N2O5
Molecular Weight252.23 g/mol
Exact Mass252.07
IUPAC Nameethyl 2-(2-methyl-5-nitroanilino)-2-oxoacetate
SMILESCCOC(=O)C(=O)Nc1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C11H12N2O5/c1-3-18-11(15)10(14)12-9-6-8(13(16)17)5-4-7(9)2/h4-6H,3H2,1-2H3,(H,12,14)
InChIKeyLXMZRMFHPXLTQE-UHFFFAOYSA-N
XLogP1.40
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.23
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 2-(2-methyl-5-nitroanilino)-2-oxoacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[N-(2-methylphenyl)carbamoyl]methyl acetate
CID 716417
Oxanilic acid, 4-methyl-, ethyl ester
CID 140391
[2-(2-Methyl-3-nitroanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 2587809
[2-(2-Cyano-4-nitroanilino)-2-oxoethyl] butanoate
CID 4615121
N-(4-Methyl-3-nitrophenyl)acetamide
CID 73133
Ethyl [(2-methylphenyl)amino](oxo)acetate
CID 366755
2-methoxy-N-(2-methyl-5-nitrophenyl)acetamide
CID 885996
[2-(2-Fluoro-5-nitroanilino)-2-oxoethyl] 3-methylbut-2-enoate
CID 2357880
[2-(3-Nitroanilino)-2-oxoethyl] 3-methylbut-2-enoate
CID 2358036
2-ethoxy-N-(2-methyl-5-nitrophenyl)acetamide
CID 2947334
N-(2-methyl-3-nitrophenyl)tetrahydro-2-furancarboxamide
CID 2947796
[2-(3-Nitroanilino)-2-oxoethyl] 2-ethylbutanoate
CID 2358702

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-methyl-5-nitroanilino)-2-oxoacetate?
The IUPAC name of ethyl 2-(2-methyl-5-nitroanilino)-2-oxoacetate (CID 2261647) is ethyl 2-(2-methyl-5-nitroanilino)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(2-methyl-5-nitroanilino)-2-oxoacetate?
The canonical SMILES for ethyl 2-(2-methyl-5-nitroanilino)-2-oxoacetate is CCOC(=O)C(=O)Nc1cc([N+](=O)[O-])ccc1C.
What is the InChIKey of ethyl 2-(2-methyl-5-nitroanilino)-2-oxoacetate?
The InChIKey is LXMZRMFHPXLTQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O5/c1-3-18-11(15)10(14)12-9-6-8(13(16)17)5-4-7(9)2/h4-6H,3H2,1-2H3,(H,12,14).
What are the key properties of ethyl 2-(2-methyl-5-nitroanilino)-2-oxoacetate?
ethyl 2-(2-methyl-5-nitroanilino)-2-oxoacetate has a molecular weight of 252.23 g/mol, XLogP of 1.40, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-methyl-5-nitroanilino)-2-oxoacetate is sourced from PubChem (CID 2261647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).