ethyl 2-acetamido-5-nitrobenzoate

C11H12N2O5 — CID 141062854

IUPACethyl 2-acetamido-5-nitrobenzoate
SMILESCCOC(=O)c1cc([N+](=O)[O-])ccc1NC(C)=O
InChIInChI=1S/C11H12N2O5/c1-3-18-11(15)9-6-8(13(16)17)4-5-10(9)12-7(2)14/h4-6H,3H2,1-2H3,(H,12,14)
InChIKeyGLXGWZFRRUDRGN-UHFFFAOYSA-N
MW252.23 g/mol
LogP1.73
Rot. Bonds4

About ethyl 2-acetamido-5-nitrobenzoate

ethyl 2-acetamido-5-nitrobenzoate (PubChem CID 141062854) has the molecular formula C11H12N2O5 and a molecular weight of 252.23 g/mol. Its IUPAC name is ethyl 2-acetamido-5-nitrobenzoate.

Molecular Properties

Compound Nameethyl 2-acetamido-5-nitrobenzoate
PubChem CID141062854
Molecular FormulaC11H12N2O5
Molecular Weight252.23 g/mol
Exact Mass252.07
IUPAC Nameethyl 2-acetamido-5-nitrobenzoate
SMILESCCOC(=O)c1cc([N+](=O)[O-])ccc1NC(C)=O
InChIInChI=1S/C11H12N2O5/c1-3-18-11(15)9-6-8(13(16)17)4-5-10(9)12-7(2)14/h4-6H,3H2,1-2H3,(H,12,14)
InChIKeyGLXGWZFRRUDRGN-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'}

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Related Compounds

ethyl 2-(ethoxycarbonylamino)-5-nitrobenzoate
CID 135043789
ethyl 5-nitro-2-(2-phenylhydrazinyl)benzoate
CID 125464465
ethyl 2-acetamido-4,5-dinitrobenzoate
CID 4104905
ethyl 2-(ethoxymethyl)-5-nitrobenzoate
CID 138605922
ethyl 2-[[(1S,2R)-2-methylcyclohexyl]amino]-5-nitrobenzoate
CID 100803906
ethyl 4-acetamido-3-nitrobenzoate
CID 2826598
ethyl 2-(3-bromopropyl)-5-nitrobenzoate
CID 134642504
ethyl 2-fluoro-5-nitrobenzoate;2-fluoro-5-nitrobenzoic acid
CID 162132016
ethyl 2-iodo-5-nitrobenzoate;2-iodo-5-nitrobenzoic acid
CID 158664994
ethyl 4-acetamido-5-hydroxy-2-nitrobenzoate
CID 118553115
ethyl 3-acetamido-5-(4-nitrophenyl)thiophene-2-carboxylate
CID 900070
ethyl 2-(3-chloro-2-oxopropyl)-5-nitrobenzoate
CID 134641912

Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetamido-5-nitrobenzoate?
The IUPAC name of ethyl 2-acetamido-5-nitrobenzoate (CID 141062854) is ethyl 2-acetamido-5-nitrobenzoate.
What is the SMILES notation for ethyl 2-acetamido-5-nitrobenzoate?
The canonical SMILES for ethyl 2-acetamido-5-nitrobenzoate is CCOC(=O)c1cc([N+](=O)[O-])ccc1NC(C)=O.
What is the InChIKey of ethyl 2-acetamido-5-nitrobenzoate?
The InChIKey is GLXGWZFRRUDRGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O5/c1-3-18-11(15)9-6-8(13(16)17)4-5-10(9)12-7(2)14/h4-6H,3H2,1-2H3,(H,12,14).
What are the key properties of ethyl 2-acetamido-5-nitrobenzoate?
ethyl 2-acetamido-5-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-5-nitrobenzoate is sourced from PubChem (CID 141062854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).