ethyl 3-imidazol-1-yl-2-nitrobenzoate

C12H11N3O4 — CID 59587735

IUPACethyl 3-imidazol-1-yl-2-nitrobenzoate
SMILESCCOC(=O)c1cccc(-n2ccnc2)c1[N+](=O)[O-]
InChIInChI=1S/C12H11N3O4/c1-2-19-12(16)9-4-3-5-10(11(9)15(17)18)14-7-6-13-8-14/h3-8H,2H2,1H3
InChIKeyYWGIOVGEGRXZOS-UHFFFAOYSA-N
MW261.24 g/mol
LogP1.96
Rot. Bonds4

About ethyl 3-imidazol-1-yl-2-nitrobenzoate

ethyl 3-imidazol-1-yl-2-nitrobenzoate (PubChem CID 59587735) has the molecular formula C12H11N3O4 and a molecular weight of 261.24 g/mol. Its IUPAC name is ethyl 3-imidazol-1-yl-2-nitrobenzoate.

Molecular Properties

Compound Nameethyl 3-imidazol-1-yl-2-nitrobenzoate
PubChem CID59587735
Molecular FormulaC12H11N3O4
Molecular Weight261.24 g/mol
Exact Mass261.07
IUPAC Nameethyl 3-imidazol-1-yl-2-nitrobenzoate
SMILESCCOC(=O)c1cccc(-n2ccnc2)c1[N+](=O)[O-]
InChIInChI=1S/C12H11N3O4/c1-2-19-12(16)9-4-3-5-10(11(9)15(17)18)14-7-6-13-8-14/h3-8H,2H2,1H3
InChIKeyYWGIOVGEGRXZOS-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

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(3-imidazol-1-yl-2-nitrophenyl)hydrazine
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Frequently Asked Questions

What is the IUPAC name of ethyl 3-imidazol-1-yl-2-nitrobenzoate?
The IUPAC name of ethyl 3-imidazol-1-yl-2-nitrobenzoate (CID 59587735) is ethyl 3-imidazol-1-yl-2-nitrobenzoate.
What is the SMILES notation for ethyl 3-imidazol-1-yl-2-nitrobenzoate?
The canonical SMILES for ethyl 3-imidazol-1-yl-2-nitrobenzoate is CCOC(=O)c1cccc(-n2ccnc2)c1[N+](=O)[O-].
What is the InChIKey of ethyl 3-imidazol-1-yl-2-nitrobenzoate?
The InChIKey is YWGIOVGEGRXZOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O4/c1-2-19-12(16)9-4-3-5-10(11(9)15(17)18)14-7-6-13-8-14/h3-8H,2H2,1H3.
What are the key properties of ethyl 3-imidazol-1-yl-2-nitrobenzoate?
ethyl 3-imidazol-1-yl-2-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-2-nitrobenzoate is sourced from PubChem (CID 59587735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).