ethyl 4-acetamido-3-nitrobenzoate

C11H12N2O5 — CID 2826598

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

About ethyl 4-acetamido-3-nitrobenzoate

ethyl 4-acetamido-3-nitrobenzoate (PubChem CID 2826598) has the molecular formula C11H12N2O5 and a molecular weight of 252.23 g/mol. Its IUPAC name is ethyl 4-acetamido-3-nitrobenzoate.

Molecular Properties

Compound Nameethyl 4-acetamido-3-nitrobenzoate
PubChem CID2826598
Molecular FormulaC11H12N2O5
Molecular Weight252.23 g/mol
Exact Mass252.07
IUPAC Nameethyl 4-acetamido-3-nitrobenzoate
SMILESCCOC(=O)c1ccc(NC(C)=O)c([N+](=O)[O-])c1
InChIInChI=1S/C11H12N2O5/c1-3-18-11(15)8-4-5-9(12-7(2)14)10(6-8)13(16)17/h4-6H,3H2,1-2H3,(H,12,14)
InChIKeyAQEATNDLNBFMRO-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 4-(cyclopentylamino)-3-nitrobenzoate
CID 86240601
ethyl 4-ethyl-3-nitrobenzoate
CID 43448997
ethyl 4-(but-3-enylamino)-3-nitrobenzoate
CID 90930827
(4-ethoxycarbonyl-2-nitrophenyl)boronic acid
CID 2773403
ethyl 4-[2-(4-ethoxycarbonyl-2-nitrophenyl)ethenyl]-3-nitrobenzoate
CID 72742113
butane;ethane;ethyl 4-methyl-3-nitrobenzoate
CID 144857600
ethyl 2-acetamido-4,5-dinitrobenzoate
CID 4104905
4-acetamido-3-nitro-N-propan-2-ylbenzamide
CID 596994
ethyl 4-[(3-chloro-4-pyridinyl)amino]-3-nitrobenzoate
CID 169316040
ethyl 3-nitro-4-(pyrrolidin-3-ylamino)benzoate
CID 155709067
ethyl 2-acetamido-5-nitrobenzoate
CID 141062854
ethyl 4-(1-aminoethyl)-3-nitrobenzoate
CID 10561893

Frequently Asked Questions

What is the IUPAC name of ethyl 4-acetamido-3-nitrobenzoate?
The IUPAC name of ethyl 4-acetamido-3-nitrobenzoate (CID 2826598) is ethyl 4-acetamido-3-nitrobenzoate.
What is the SMILES notation for ethyl 4-acetamido-3-nitrobenzoate?
The canonical SMILES for ethyl 4-acetamido-3-nitrobenzoate is CCOC(=O)c1ccc(NC(C)=O)c([N+](=O)[O-])c1.
What is the InChIKey of ethyl 4-acetamido-3-nitrobenzoate?
The InChIKey is AQEATNDLNBFMRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O5/c1-3-18-11(15)8-4-5-9(12-7(2)14)10(6-8)13(16)17/h4-6H,3H2,1-2H3,(H,12,14).
What are the key properties of ethyl 4-acetamido-3-nitrobenzoate?
ethyl 4-acetamido-3-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 4-acetamido-3-nitrobenzoate is sourced from PubChem (CID 2826598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).