ethyl 3-imidazol-1-yl-5-nitrobenzoate

C12H11N3O4 — CID 139817791

IUPACethyl 3-imidazol-1-yl-5-nitrobenzoate
SMILESCCOC(=O)c1cc(-n2ccnc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H11N3O4/c1-2-19-12(16)9-5-10(14-4-3-13-8-14)7-11(6-9)15(17)18/h3-8H,2H2,1H3
InChIKeyZXYQZUUQYHVWLX-UHFFFAOYSA-N
MW261.24 g/mol
LogP1.96
Rot. Bonds4

About ethyl 3-imidazol-1-yl-5-nitrobenzoate

ethyl 3-imidazol-1-yl-5-nitrobenzoate (PubChem CID 139817791) has the molecular formula C12H11N3O4 and a molecular weight of 261.24 g/mol. Its IUPAC name is ethyl 3-imidazol-1-yl-5-nitrobenzoate.

Molecular Properties

Compound Nameethyl 3-imidazol-1-yl-5-nitrobenzoate
PubChem CID139817791
Molecular FormulaC12H11N3O4
Molecular Weight261.24 g/mol
Exact Mass261.07
IUPAC Nameethyl 3-imidazol-1-yl-5-nitrobenzoate
SMILESCCOC(=O)c1cc(-n2ccnc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H11N3O4/c1-2-19-12(16)9-5-10(14-4-3-13-8-14)7-11(6-9)15(17)18/h3-8H,2H2,1H3
InChIKeyZXYQZUUQYHVWLX-UHFFFAOYSA-N
XLogP1.96
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 3-(ethoxycarbamoyl)-5-nitrobenzoate
CID 46536445
ethyl 3-(dimethylaminocarbamoyl)-5-nitrobenzoate
CID 9179836
ethyl 3-nitro-5-propanoylbenzoate
CID 134644321
1-(3-fluoro-5-nitrophenyl)imidazole
CID 80748579
ethyl 3-[(1-methylpyrazol-3-yl)carbamoyl]-5-nitrobenzoate
CID 16962876
ethyl 3-nitro-5-[[4-(tetrazol-1-yl)phenyl]carbamoyl]benzoate
CID 26729054
ethyl 3-nitro-5-(3-oxopropyl)benzoate
CID 134641921
ethyl 3-[(4-methylphenyl)carbamoyl]-5-nitrobenzoate
CID 8760197
ethyl 3-imidazol-1-yl-2-nitrobenzoate
CID 59587735
ethyl 5-[(E)-2-(4-imidazol-1-ylphenyl)ethenyl]-4-nitrothiophene-2-carboxylate
CID 145137231
ethyl 2-(5-imidazol-1-yl-2-nitroanilino)acetate
CID 70196275
ethyl 3-(2-methylpropylcarbamoyl)-5-nitrobenzoate
CID 27539039

Frequently Asked Questions

What is the IUPAC name of ethyl 3-imidazol-1-yl-5-nitrobenzoate?
The IUPAC name of ethyl 3-imidazol-1-yl-5-nitrobenzoate (CID 139817791) is ethyl 3-imidazol-1-yl-5-nitrobenzoate.
What is the SMILES notation for ethyl 3-imidazol-1-yl-5-nitrobenzoate?
The canonical SMILES for ethyl 3-imidazol-1-yl-5-nitrobenzoate is CCOC(=O)c1cc(-n2ccnc2)cc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 3-imidazol-1-yl-5-nitrobenzoate?
The InChIKey is ZXYQZUUQYHVWLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O4/c1-2-19-12(16)9-5-10(14-4-3-13-8-14)7-11(6-9)15(17)18/h3-8H,2H2,1H3.
What are the key properties of ethyl 3-imidazol-1-yl-5-nitrobenzoate?
ethyl 3-imidazol-1-yl-5-nitrobenzoate has a molecular weight of 261.24 g/mol, XLogP of 1.96, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-imidazol-1-yl-5-nitrobenzoate is sourced from PubChem (CID 139817791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).