ethyl 4-[(4-nitrophenyl)carbamoyl]-1H-imidazole-5-carboxylate

C13H12N4O5 — CID 597462

IUPACethyl 4-[(4-nitrophenyl)carbamoyl]-1H-imidazole-5-carboxylate
SMILESCCOC(=O)c1[nH]cnc1C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H12N4O5/c1-2-22-13(19)11-10(14-7-15-11)12(18)16-8-3-5-9(6-4-8)17(20)21/h3-7H,2H2,1H3,(H,14,15)(H,16,18)
InChIKeyKREPWCAHIBLEAU-UHFFFAOYSA-N
MW304.26 g/mol
LogP1.75
Rot. Bonds5

About ethyl 4-[(4-nitrophenyl)carbamoyl]-1H-imidazole-5-carboxylate

ethyl 4-[(4-nitrophenyl)carbamoyl]-1H-imidazole-5-carboxylate (PubChem CID 597462) has the molecular formula C13H12N4O5 and a molecular weight of 304.26 g/mol. Its IUPAC name is ethyl 4-[(4-nitrophenyl)carbamoyl]-1H-imidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(4-nitrophenyl)carbamoyl]-1H-imidazole-5-carboxylate
PubChem CID597462
Molecular FormulaC13H12N4O5
Molecular Weight304.26 g/mol
Exact Mass304.08
IUPAC Nameethyl 4-[(4-nitrophenyl)carbamoyl]-1H-imidazole-5-carboxylate
SMILESCCOC(=O)c1[nH]cnc1C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H12N4O5/c1-2-22-13(19)11-10(14-7-15-11)12(18)16-8-3-5-9(6-4-8)17(20)21/h3-7H,2H2,1H3,(H,14,15)(H,16,18)
InChIKeyKREPWCAHIBLEAU-UHFFFAOYSA-N
XLogP1.75
TPSA127.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.26
LogP ≤ 51.75
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-nitrophenyl)carbamoyl]-1H-imidazole-5-carboxylate?
The IUPAC name of ethyl 4-[(4-nitrophenyl)carbamoyl]-1H-imidazole-5-carboxylate (CID 597462) is ethyl 4-[(4-nitrophenyl)carbamoyl]-1H-imidazole-5-carboxylate.
What is the SMILES notation for ethyl 4-[(4-nitrophenyl)carbamoyl]-1H-imidazole-5-carboxylate?
The canonical SMILES for ethyl 4-[(4-nitrophenyl)carbamoyl]-1H-imidazole-5-carboxylate is CCOC(=O)c1[nH]cnc1C(=O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl 4-[(4-nitrophenyl)carbamoyl]-1H-imidazole-5-carboxylate?
The InChIKey is KREPWCAHIBLEAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O5/c1-2-22-13(19)11-10(14-7-15-11)12(18)16-8-3-5-9(6-4-8)17(20)21/h3-7H,2H2,1H3,(H,14,15)(H,16,18).
What are the key properties of ethyl 4-[(4-nitrophenyl)carbamoyl]-1H-imidazole-5-carboxylate?
ethyl 4-[(4-nitrophenyl)carbamoyl]-1H-imidazole-5-carboxylate has a molecular weight of 304.26 g/mol, XLogP of 1.75, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-nitrophenyl)carbamoyl]-1H-imidazole-5-carboxylate is sourced from PubChem (CID 597462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).