ethyl 2,5-dimethyl-3-(3-nitrophenyl)imidazole-4-carboxylate

C14H15N3O4 — CID 102441700

IUPACethyl 2,5-dimethyl-3-(3-nitrophenyl)imidazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nc(C)n1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H15N3O4/c1-4-21-14(18)13-9(2)15-10(3)16(13)11-6-5-7-12(8-11)17(19)20/h5-8H,4H2,1-3H3
InChIKeyCBKRGMSQFQTKCP-UHFFFAOYSA-N
MW289.29 g/mol
LogP2.57
Rot. Bonds4

About ethyl 2,5-dimethyl-3-(3-nitrophenyl)imidazole-4-carboxylate

ethyl 2,5-dimethyl-3-(3-nitrophenyl)imidazole-4-carboxylate (PubChem CID 102441700) has the molecular formula C14H15N3O4 and a molecular weight of 289.29 g/mol. Its IUPAC name is ethyl 2,5-dimethyl-3-(3-nitrophenyl)imidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2,5-dimethyl-3-(3-nitrophenyl)imidazole-4-carboxylate
PubChem CID102441700
Molecular FormulaC14H15N3O4
Molecular Weight289.29 g/mol
Exact Mass289.11
IUPAC Nameethyl 2,5-dimethyl-3-(3-nitrophenyl)imidazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nc(C)n1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H15N3O4/c1-4-21-14(18)13-9(2)15-10(3)16(13)11-6-5-7-12(8-11)17(19)20/h5-8H,4H2,1-3H3
InChIKeyCBKRGMSQFQTKCP-UHFFFAOYSA-N
XLogP2.57
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 52.57
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 5-methyl-2-(3-nitrophenyl)triazole-4-carboxylate
CID 139830158
ethyl 3-(4-chlorophenyl)-2,5-dimethylimidazole-4-carboxylate
CID 164852991
ethyl 2-methyl-6-(3-nitrophenyl)pyridine-3-carboxylate
CID 115917495
ethyl 3-[[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylideneamino]benzoate
CID 94845552
ethyl 3-hydroxy-5-methyl-2-(4-nitrophenyl)imidazole-4-carboxylate
CID 45157067
ethyl 3-carbamoyl-2-(3-nitrophenyl)-3,4-dihydropyrazole-5-carboxylate
CID 14085378
1,3-dinitrobenzene;ethyl butanoate
CID 174738528
ethyl 4-methyl-2-(3-nitrophenyl)-1,3-thiazole-5-carboxylate
CID 47061933
diethyl 4-(3-nitrophenyl)-1-propan-2-yl-4H-pyridine-3,5-dicarboxylate
CID 3995516
ethyl 2-methyl-4-(3-nitrophenyl)-6-phenylpyridine-3-carboxylate
CID 10248079
diethyl (5R)-8,9-dimethyl-4-(3-nitrophenyl)-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2,7-dicarboxylate
CID 92669960
ethyl 2-methyl-7-nitroquinoline-3-carboxylate
CID 13057616

Frequently Asked Questions

What is the IUPAC name of ethyl 2,5-dimethyl-3-(3-nitrophenyl)imidazole-4-carboxylate?
The IUPAC name of ethyl 2,5-dimethyl-3-(3-nitrophenyl)imidazole-4-carboxylate (CID 102441700) is ethyl 2,5-dimethyl-3-(3-nitrophenyl)imidazole-4-carboxylate.
What is the SMILES notation for ethyl 2,5-dimethyl-3-(3-nitrophenyl)imidazole-4-carboxylate?
The canonical SMILES for ethyl 2,5-dimethyl-3-(3-nitrophenyl)imidazole-4-carboxylate is CCOC(=O)c1c(C)nc(C)n1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 2,5-dimethyl-3-(3-nitrophenyl)imidazole-4-carboxylate?
The InChIKey is CBKRGMSQFQTKCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4/c1-4-21-14(18)13-9(2)15-10(3)16(13)11-6-5-7-12(8-11)17(19)20/h5-8H,4H2,1-3H3.
What are the key properties of ethyl 2,5-dimethyl-3-(3-nitrophenyl)imidazole-4-carboxylate?
ethyl 2,5-dimethyl-3-(3-nitrophenyl)imidazole-4-carboxylate has a molecular weight of 289.29 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,5-dimethyl-3-(3-nitrophenyl)imidazole-4-carboxylate is sourced from PubChem (CID 102441700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).