methyl 5-amino-1-(2,4,5-trichlorophenyl)imidazole-4-carboxylate

C11H8Cl3N3O2 — CID 103544569

IUPACmethyl 5-amino-1-(2,4,5-trichlorophenyl)imidazole-4-carboxylate
SMILESCOC(=O)c1ncn(-c2cc(Cl)c(Cl)cc2Cl)c1N
InChIInChI=1S/C11H8Cl3N3O2/c1-19-11(18)9-10(15)17(4-16-9)8-3-6(13)5(12)2-7(8)14/h2-4H,15H2,1H3
InChIKeyHBCPRKXILKICOD-UHFFFAOYSA-N
MW320.56 g/mol
LogP3.20
Rot. Bonds2

About methyl 5-amino-1-(2,4,5-trichlorophenyl)imidazole-4-carboxylate

methyl 5-amino-1-(2,4,5-trichlorophenyl)imidazole-4-carboxylate (PubChem CID 103544569) has the molecular formula C11H8Cl3N3O2 and a molecular weight of 320.56 g/mol. Its IUPAC name is methyl 5-amino-1-(2,4,5-trichlorophenyl)imidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-amino-1-(2,4,5-trichlorophenyl)imidazole-4-carboxylate
PubChem CID103544569
Molecular FormulaC11H8Cl3N3O2
Molecular Weight320.56 g/mol
Exact Mass318.97
IUPAC Namemethyl 5-amino-1-(2,4,5-trichlorophenyl)imidazole-4-carboxylate
SMILESCOC(=O)c1ncn(-c2cc(Cl)c(Cl)cc2Cl)c1N
InChIInChI=1S/C11H8Cl3N3O2/c1-19-11(18)9-10(15)17(4-16-9)8-3-6(13)5(12)2-7(8)14/h2-4H,15H2,1H3
InChIKeyHBCPRKXILKICOD-UHFFFAOYSA-N
XLogP3.20
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.56
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-1-(2,4,5-trichlorophenyl)imidazole-4-carboxylate?
The IUPAC name of methyl 5-amino-1-(2,4,5-trichlorophenyl)imidazole-4-carboxylate (CID 103544569) is methyl 5-amino-1-(2,4,5-trichlorophenyl)imidazole-4-carboxylate.
What is the SMILES notation for methyl 5-amino-1-(2,4,5-trichlorophenyl)imidazole-4-carboxylate?
The canonical SMILES for methyl 5-amino-1-(2,4,5-trichlorophenyl)imidazole-4-carboxylate is COC(=O)c1ncn(-c2cc(Cl)c(Cl)cc2Cl)c1N.
What is the InChIKey of methyl 5-amino-1-(2,4,5-trichlorophenyl)imidazole-4-carboxylate?
The InChIKey is HBCPRKXILKICOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8Cl3N3O2/c1-19-11(18)9-10(15)17(4-16-9)8-3-6(13)5(12)2-7(8)14/h2-4H,15H2,1H3.
What are the key properties of methyl 5-amino-1-(2,4,5-trichlorophenyl)imidazole-4-carboxylate?
methyl 5-amino-1-(2,4,5-trichlorophenyl)imidazole-4-carboxylate has a molecular weight of 320.56 g/mol, XLogP of 3.20, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-1-(2,4,5-trichlorophenyl)imidazole-4-carboxylate is sourced from PubChem (CID 103544569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).