ethyl 2-acetamido-4-nitrobenzoate

C11H12N2O5 — CID 824718

IUPACethyl 2-acetamido-4-nitrobenzoate
SMILESCCOC(=O)c1ccc([N+](=O)[O-])cc1NC(C)=O
InChIInChI=1S/C11H12N2O5/c1-3-18-11(15)9-5-4-8(13(16)17)6-10(9)12-7(2)14/h4-6H,3H2,1-2H3,(H,12,14)
InChIKeyXBIKHYPBFPXZEI-UHFFFAOYSA-N
MW252.23 g/mol
LogP1.73
Rot. Bonds4

About ethyl 2-acetamido-4-nitrobenzoate

ethyl 2-acetamido-4-nitrobenzoate (PubChem CID 824718) has the molecular formula C11H12N2O5 and a molecular weight of 252.23 g/mol. Its IUPAC name is ethyl 2-acetamido-4-nitrobenzoate.

Molecular Properties

Compound Nameethyl 2-acetamido-4-nitrobenzoate
PubChem CID824718
Molecular FormulaC11H12N2O5
Molecular Weight252.23 g/mol
Exact Mass252.07
IUPAC Nameethyl 2-acetamido-4-nitrobenzoate
SMILESCCOC(=O)c1ccc([N+](=O)[O-])cc1NC(C)=O
InChIInChI=1S/C11H12N2O5/c1-3-18-11(15)9-5-4-8(13(16)17)6-10(9)12-7(2)14/h4-6H,3H2,1-2H3,(H,12,14)
InChIKeyXBIKHYPBFPXZEI-UHFFFAOYSA-N
XLogP1.73
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.23
LogP ≤ 51.73
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'}

Analyze ethyl 2-acetamido-4-nitrobenzoate 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

Methyl n-acetylanthranilate
CID 17623
Ethyl 4-acetamido-3-nitrobenzoate
CID 2826598
Butyl 4-acetamidobenzoate
CID 2298826
4-Nitro-isatoic anhydride
CID 282089
Benzoic acid, 2-[(1-oxopropyl)amino]-, methyl ester
CID 117564
Propyl 4-[(2-nitrobenzoyl)amino]benzoate
CID 2164898
Ethyl 4-[(3-ethoxy-3-oxopropanoyl)amino]benzoate
CID 765425
FM19G11
CID 1730746
ethyl N-(2-ethoxy-4-oxo-3,1-benzoxazin-7-yl)carbamate
CID 13827088
(2-oxo-1H-quinolin-3-yl)methyl 4-nitrobenzoate
CID 945330
2-Benzoylamino-benzoic acid 2-(4-nitro-phenyl)-2-oxo-ethyl ester
CID 1117053
Benzoic acid, 2-(acetylamino)-4-nitro-
CID 70373

Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetamido-4-nitrobenzoate?
The IUPAC name of ethyl 2-acetamido-4-nitrobenzoate (CID 824718) is ethyl 2-acetamido-4-nitrobenzoate.
What is the SMILES notation for ethyl 2-acetamido-4-nitrobenzoate?
The canonical SMILES for ethyl 2-acetamido-4-nitrobenzoate is CCOC(=O)c1ccc([N+](=O)[O-])cc1NC(C)=O.
What is the InChIKey of ethyl 2-acetamido-4-nitrobenzoate?
The InChIKey is XBIKHYPBFPXZEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O5/c1-3-18-11(15)9-5-4-8(13(16)17)6-10(9)12-7(2)14/h4-6H,3H2,1-2H3,(H,12,14).
What are the key properties of ethyl 2-acetamido-4-nitrobenzoate?
ethyl 2-acetamido-4-nitrobenzoate has a molecular weight of 252.23 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetamido-4-nitrobenzoate is sourced from PubChem (CID 824718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).