methyl 5-amino-1-(3-fluoro-5-nitrophenyl)-2-methylimidazole-4-carboxylate

C12H11FN4O4 — CID 107335574

IUPACmethyl 5-amino-1-(3-fluoro-5-nitrophenyl)-2-methylimidazole-4-carboxylate
SMILESCOC(=O)c1nc(C)n(-c2cc(F)cc([N+](=O)[O-])c2)c1N
InChIInChI=1S/C12H11FN4O4/c1-6-15-10(12(18)21-2)11(14)16(6)8-3-7(13)4-9(5-8)17(19)20/h3-5H,14H2,1-2H3
InChIKeyNVUHDPJTICRDPJ-UHFFFAOYSA-N
MW294.24 g/mol
LogP1.60
Rot. Bonds3

About methyl 5-amino-1-(3-fluoro-5-nitrophenyl)-2-methylimidazole-4-carboxylate

methyl 5-amino-1-(3-fluoro-5-nitrophenyl)-2-methylimidazole-4-carboxylate (PubChem CID 107335574) has the molecular formula C12H11FN4O4 and a molecular weight of 294.24 g/mol. Its IUPAC name is methyl 5-amino-1-(3-fluoro-5-nitrophenyl)-2-methylimidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-amino-1-(3-fluoro-5-nitrophenyl)-2-methylimidazole-4-carboxylate
PubChem CID107335574
Molecular FormulaC12H11FN4O4
Molecular Weight294.24 g/mol
Exact Mass294.08
IUPAC Namemethyl 5-amino-1-(3-fluoro-5-nitrophenyl)-2-methylimidazole-4-carboxylate
SMILESCOC(=O)c1nc(C)n(-c2cc(F)cc([N+](=O)[O-])c2)c1N
InChIInChI=1S/C12H11FN4O4/c1-6-15-10(12(18)21-2)11(14)16(6)8-3-7(13)4-9(5-8)17(19)20/h3-5H,14H2,1-2H3
InChIKeyNVUHDPJTICRDPJ-UHFFFAOYSA-N
XLogP1.60
TPSA113.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.24
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

methyl 5-amino-1-(3,5-difluorophenyl)-2-ethylimidazole-4-carboxylate
CID 103544272
methyl 1-(3-fluoro-5-nitrophenyl)-4-oxopyridazine-3-carboxylate
CID 107335673
methyl 5-amino-1-(3,4-dimethylphenyl)-2-methylimidazole-4-carboxylate
CID 103544306
methyl 5-amino-1-(4-fluoro-2-methylphenyl)-2-methylimidazole-4-carboxylate
CID 103544266
1-(3-fluoro-5-nitrophenyl)-3,5-dimethyl-1,2,4-triazole
CID 80749179
methyl 5-amino-1-(5-bromo-2-fluorophenyl)-2-methylimidazole-4-carboxylate
CID 103544792
1-(3-fluoro-5-nitrophenyl)-5-methylpyrazol-3-amine
CID 107335746
methyl 5-amino-2-ethyl-1-(3,4,5-trifluorophenyl)imidazole-4-carboxylate
CID 103545375
methyl 5-amino-2-methyl-1-(1-propan-2-ylpyrazol-4-yl)imidazole-4-carboxylate
CID 103545401
ethyl 5-amino-1-(2,6-dichloro-4-fluorophenyl)-2-methylimidazole-4-carboxylate
CID 83079131
methyl 1-(4-methylphenyl)-4,6-dinitroindazole-3-carboxylate
CID 10893635
dimethyl 2-amino-5-nitrobenzene-1,3-dicarboxylate
CID 154210307

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-1-(3-fluoro-5-nitrophenyl)-2-methylimidazole-4-carboxylate?
The IUPAC name of methyl 5-amino-1-(3-fluoro-5-nitrophenyl)-2-methylimidazole-4-carboxylate (CID 107335574) is methyl 5-amino-1-(3-fluoro-5-nitrophenyl)-2-methylimidazole-4-carboxylate.
What is the SMILES notation for methyl 5-amino-1-(3-fluoro-5-nitrophenyl)-2-methylimidazole-4-carboxylate?
The canonical SMILES for methyl 5-amino-1-(3-fluoro-5-nitrophenyl)-2-methylimidazole-4-carboxylate is COC(=O)c1nc(C)n(-c2cc(F)cc([N+](=O)[O-])c2)c1N.
What is the InChIKey of methyl 5-amino-1-(3-fluoro-5-nitrophenyl)-2-methylimidazole-4-carboxylate?
The InChIKey is NVUHDPJTICRDPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN4O4/c1-6-15-10(12(18)21-2)11(14)16(6)8-3-7(13)4-9(5-8)17(19)20/h3-5H,14H2,1-2H3.
What are the key properties of methyl 5-amino-1-(3-fluoro-5-nitrophenyl)-2-methylimidazole-4-carboxylate?
methyl 5-amino-1-(3-fluoro-5-nitrophenyl)-2-methylimidazole-4-carboxylate has a molecular weight of 294.24 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-1-(3-fluoro-5-nitrophenyl)-2-methylimidazole-4-carboxylate is sourced from PubChem (CID 107335574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).