(4-nitrophenyl) 2-ethylimidazole-1-carboxylate

C12H11N3O4 — CID 139898833

IUPAC(4-nitrophenyl) 2-ethylimidazole-1-carboxylate
SMILESCCc1nccn1C(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H11N3O4/c1-2-11-13-7-8-14(11)12(16)19-10-5-3-9(4-6-10)15(17)18/h3-8H,2H2,1H3
InChIKeyQEWLEUOZLYTVAY-UHFFFAOYSA-N
MW261.24 g/mol
LogP2.40
Rot. Bonds3

About (4-nitrophenyl) 2-ethylimidazole-1-carboxylate

(4-nitrophenyl) 2-ethylimidazole-1-carboxylate (PubChem CID 139898833) has the molecular formula C12H11N3O4 and a molecular weight of 261.24 g/mol. Its IUPAC name is (4-nitrophenyl) 2-ethylimidazole-1-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl) 2-ethylimidazole-1-carboxylate
PubChem CID139898833
Molecular FormulaC12H11N3O4
Molecular Weight261.24 g/mol
Exact Mass261.07
IUPAC Name(4-nitrophenyl) 2-ethylimidazole-1-carboxylate
SMILESCCc1nccn1C(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H11N3O4/c1-2-11-13-7-8-14(11)12(16)19-10-5-3-9(4-6-10)15(17)18/h3-8H,2H2,1H3
InChIKeyQEWLEUOZLYTVAY-UHFFFAOYSA-N
XLogP2.40
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 52.40
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

2-[3-(4-nitrophenyl)propyl]imidazole-1-carboxylic acid
CID 68757797
(4-nitrophenyl) benzimidazole-1-carboxylate
CID 139898863
benzyl 2-ethylimidazole-1-carboxylate
CID 23385831
(4-nitrophenyl) 4-[ethyl(methyl)amino]piperidine-1-carboxylate
CID 59047422
acetic acid;(4-nitrophenyl) hydrogen carbonate
CID 175389451
2-(2-ethylimidazol-1-yl)-5-nitroaniline
CID 55080396
(4-nitrophenyl) 3,5-dimethylpiperidine-1-carboxylate
CID 134299800
sodium (4-nitrophenyl) carbonate
CID 172808838
(4-nitrophenyl) 2-oxoimidazolidine-1-carboxylate
CID 13464302
CID 174317395
CID 174317395
3-(4-nitrophenoxy)propanoate
CID 6993075
3-O-tert-butyl 1-O-(4-nitrophenyl) pyrazole-1,3-dicarboxylate
CID 135384155

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 2-ethylimidazole-1-carboxylate?
The IUPAC name of (4-nitrophenyl) 2-ethylimidazole-1-carboxylate (CID 139898833) is (4-nitrophenyl) 2-ethylimidazole-1-carboxylate.
What is the SMILES notation for (4-nitrophenyl) 2-ethylimidazole-1-carboxylate?
The canonical SMILES for (4-nitrophenyl) 2-ethylimidazole-1-carboxylate is CCc1nccn1C(=O)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl) 2-ethylimidazole-1-carboxylate?
The InChIKey is QEWLEUOZLYTVAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O4/c1-2-11-13-7-8-14(11)12(16)19-10-5-3-9(4-6-10)15(17)18/h3-8H,2H2,1H3.
What are the key properties of (4-nitrophenyl) 2-ethylimidazole-1-carboxylate?
(4-nitrophenyl) 2-ethylimidazole-1-carboxylate has a molecular weight of 261.24 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 2-ethylimidazole-1-carboxylate is sourced from PubChem (CID 139898833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).