ethyl 2-acetamido-4,5-dinitrobenzoate

C11H11N3O7 — CID 4104905

IUPACethyl 2-acetamido-4,5-dinitrobenzoate
SMILESCCOC(=O)c1cc([N+](=O)[O-])c([N+](=O)[O-])cc1NC(C)=O
InChIInChI=1S/C11H11N3O7/c1-3-21-11(16)7-4-9(13(17)18)10(14(19)20)5-8(7)12-6(2)15/h4-5H,3H2,1-2H3,(H,12,15)
InChIKeyKYIOKAUDHIQKBS-UHFFFAOYSA-N
MW297.22 g/mol
LogP1.64
Rot. Bonds5

About ethyl 2-acetamido-4,5-dinitrobenzoate

ethyl 2-acetamido-4,5-dinitrobenzoate (PubChem CID 4104905) has the molecular formula C11H11N3O7 and a molecular weight of 297.22 g/mol. Its IUPAC name is ethyl 2-acetamido-4,5-dinitrobenzoate.

Molecular Properties

Compound Nameethyl 2-acetamido-4,5-dinitrobenzoate
PubChem CID4104905
Molecular FormulaC11H11N3O7
Molecular Weight297.22 g/mol
Exact Mass297.06
IUPAC Nameethyl 2-acetamido-4,5-dinitrobenzoate
SMILESCCOC(=O)c1cc([N+](=O)[O-])c([N+](=O)[O-])cc1NC(C)=O
InChIInChI=1S/C11H11N3O7/c1-3-21-11(16)7-4-9(13(17)18)10(14(19)20)5-8(7)12-6(2)15/h4-5H,3H2,1-2H3,(H,12,15)
InChIKeyKYIOKAUDHIQKBS-UHFFFAOYSA-N
XLogP1.64
TPSA141.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.22
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 4-acetamido-5-hydroxy-2-nitrobenzoate
CID 118553115
ethyl 2-acetamido-5-nitrobenzoate
CID 141062854
ethyl 4-acetamido-3-nitrobenzoate
CID 2826598
diethyl 6-methyl-5-nitropyridine-2,3-dicarboxylate
CID 18937855
ethyl 2-(ethoxycarbonylamino)-5-nitrobenzoate
CID 135043789
ethyl 2-bromo-6-(difluoromethyl)-5-nitropyridine-3-carboxylate
CID 134670850
ethyl 4-fluoro-2-nitrobenzoate
CID 46311379
ethyl 2,5-dimethoxy-4-nitrobenzoate
CID 53419339
ethyl 5-bromo-2-methyl-4-nitrobenzoate
CID 134633548
ethyl 2-ethoxy-4-fluoro-5-nitrobenzoate
CID 59198570
ethyl 2-nitro-4-(2-oxopropyl)benzoate
CID 134645331
ethyl 5-fluoro-2-nitrobenzoate;N-methylmethanamine
CID 19087531

Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetamido-4,5-dinitrobenzoate?
The IUPAC name of ethyl 2-acetamido-4,5-dinitrobenzoate (CID 4104905) is ethyl 2-acetamido-4,5-dinitrobenzoate.
What is the SMILES notation for ethyl 2-acetamido-4,5-dinitrobenzoate?
The canonical SMILES for ethyl 2-acetamido-4,5-dinitrobenzoate is CCOC(=O)c1cc([N+](=O)[O-])c([N+](=O)[O-])cc1NC(C)=O.
What is the InChIKey of ethyl 2-acetamido-4,5-dinitrobenzoate?
The InChIKey is KYIOKAUDHIQKBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O7/c1-3-21-11(16)7-4-9(13(17)18)10(14(19)20)5-8(7)12-6(2)15/h4-5H,3H2,1-2H3,(H,12,15).
What are the key properties of ethyl 2-acetamido-4,5-dinitrobenzoate?
ethyl 2-acetamido-4,5-dinitrobenzoate has a molecular weight of 297.22 g/mol, XLogP of 1.64, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetamido-4,5-dinitrobenzoate is sourced from PubChem (CID 4104905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).