ethyl 2-(4-nitrophenyl)-5-propyl-1H-imidazole-4-carboxylate

C15H17N3O4 — CID 66572243

IUPACethyl 2-(4-nitrophenyl)-5-propyl-1H-imidazole-4-carboxylate
SMILESCCCc1[nH]c(-c2ccc([N+](=O)[O-])cc2)nc1C(=O)OCC
InChIInChI=1S/C15H17N3O4/c1-3-5-12-13(15(19)22-4-2)17-14(16-12)10-6-8-11(9-7-10)18(20)21/h6-9H,3-5H2,1-2H3,(H,16,17)
InChIKeyRDAVUFYCOPAJBZ-UHFFFAOYSA-N
MW303.32 g/mol
LogP3.11
Rot. Bonds6

About ethyl 2-(4-nitrophenyl)-5-propyl-1H-imidazole-4-carboxylate

ethyl 2-(4-nitrophenyl)-5-propyl-1H-imidazole-4-carboxylate (PubChem CID 66572243) has the molecular formula C15H17N3O4 and a molecular weight of 303.32 g/mol. Its IUPAC name is ethyl 2-(4-nitrophenyl)-5-propyl-1H-imidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-nitrophenyl)-5-propyl-1H-imidazole-4-carboxylate
PubChem CID66572243
Molecular FormulaC15H17N3O4
Molecular Weight303.32 g/mol
Exact Mass303.12
IUPAC Nameethyl 2-(4-nitrophenyl)-5-propyl-1H-imidazole-4-carboxylate
SMILESCCCc1[nH]c(-c2ccc([N+](=O)[O-])cc2)nc1C(=O)OCC
InChIInChI=1S/C15H17N3O4/c1-3-5-12-13(15(19)22-4-2)17-14(16-12)10-6-8-11(9-7-10)18(20)21/h6-9H,3-5H2,1-2H3,(H,16,17)
InChIKeyRDAVUFYCOPAJBZ-UHFFFAOYSA-N
XLogP3.11
TPSA98.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 53.11
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 5-methyl-2-(4-nitrophenyl)-1,3-thiazole-4-carboxylate
CID 116526178
ethyl 2-(4-fluorophenyl)-5-methyl-1H-imidazole-4-carboxylate
CID 43445087
ethyl 5-[2-(4-nitrophenyl)phenyl]-2H-triazole-4-carboxylate
CID 169401656
ethyl 3-hydroxy-5-methyl-2-(4-nitrophenyl)imidazole-4-carboxylate
CID 45157067
ethyl 3-(4-nitrophenyl)-1,2,4-thiadiazole-5-carboxylate
CID 23118573
diethyl 3-(4-nitrophenyl)-1H-pyrrole-2,4-dicarboxylate
CID 134695151
ethyl 4-methyl-2-(4-nitrophenyl)-1,3-thiazole-5-carboxylate
CID 3824379
4,5-dimethyl-2-(4-nitrophenyl)-1H-imidazole
CID 20685081
ethyl 4-chloro-3-(4-nitrophenyl)-1H-pyrazole-5-carboxylate
CID 626447
diethyl 2-[4-(4-nitrophenyl)phenyl]propanedioate
CID 59464037
ethyl 2-methyl-5-tridecyl-1H-imidazole-4-carboxylate
CID 59079325
ethyl 3-(4-nitrobenzoyl)quinoline-2-carboxylate
CID 176908694

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-nitrophenyl)-5-propyl-1H-imidazole-4-carboxylate?
The IUPAC name of ethyl 2-(4-nitrophenyl)-5-propyl-1H-imidazole-4-carboxylate (CID 66572243) is ethyl 2-(4-nitrophenyl)-5-propyl-1H-imidazole-4-carboxylate.
What is the SMILES notation for ethyl 2-(4-nitrophenyl)-5-propyl-1H-imidazole-4-carboxylate?
The canonical SMILES for ethyl 2-(4-nitrophenyl)-5-propyl-1H-imidazole-4-carboxylate is CCCc1[nH]c(-c2ccc([N+](=O)[O-])cc2)nc1C(=O)OCC.
What is the InChIKey of ethyl 2-(4-nitrophenyl)-5-propyl-1H-imidazole-4-carboxylate?
The InChIKey is RDAVUFYCOPAJBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O4/c1-3-5-12-13(15(19)22-4-2)17-14(16-12)10-6-8-11(9-7-10)18(20)21/h6-9H,3-5H2,1-2H3,(H,16,17).
What are the key properties of ethyl 2-(4-nitrophenyl)-5-propyl-1H-imidazole-4-carboxylate?
ethyl 2-(4-nitrophenyl)-5-propyl-1H-imidazole-4-carboxylate has a molecular weight of 303.32 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-nitrophenyl)-5-propyl-1H-imidazole-4-carboxylate is sourced from PubChem (CID 66572243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).