methyl 5-amino-1-(5-iodo-2-methylphenyl)imidazole-4-carboxylate

C12H12IN3O2 — CID 114257914

IUPACmethyl 5-amino-1-(5-iodo-2-methylphenyl)imidazole-4-carboxylate
SMILESCOC(=O)c1ncn(-c2cc(I)ccc2C)c1N
InChIInChI=1S/C12H12IN3O2/c1-7-3-4-8(13)5-9(7)16-6-15-10(11(16)14)12(17)18-2/h3-6H,14H2,1-2H3
InChIKeyPBDLCLBSLGFDLG-UHFFFAOYSA-N
MW357.15 g/mol
LogP2.15
Rot. Bonds2

About methyl 5-amino-1-(5-iodo-2-methylphenyl)imidazole-4-carboxylate

methyl 5-amino-1-(5-iodo-2-methylphenyl)imidazole-4-carboxylate (PubChem CID 114257914) has the molecular formula C12H12IN3O2 and a molecular weight of 357.15 g/mol. Its IUPAC name is methyl 5-amino-1-(5-iodo-2-methylphenyl)imidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-amino-1-(5-iodo-2-methylphenyl)imidazole-4-carboxylate
PubChem CID114257914
Molecular FormulaC12H12IN3O2
Molecular Weight357.15 g/mol
Exact Mass357.00
IUPAC Namemethyl 5-amino-1-(5-iodo-2-methylphenyl)imidazole-4-carboxylate
SMILESCOC(=O)c1ncn(-c2cc(I)ccc2C)c1N
InChIInChI=1S/C12H12IN3O2/c1-7-3-4-8(13)5-9(7)16-6-15-10(11(16)14)12(17)18-2/h3-6H,14H2,1-2H3
InChIKeyPBDLCLBSLGFDLG-UHFFFAOYSA-N
XLogP2.15
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.15
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 5-amino-1-(5-iodo-2-methylphenyl)imidazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 5-amino-1-(5-cyano-2-methylphenyl)imidazole-4-carboxylate
CID 103545288
methyl 5-amino-1-(4-methoxy-2-methylphenyl)imidazole-4-carboxylate
CID 103545395
methyl 5-amino-1-(2,4,5-trichlorophenyl)imidazole-4-carboxylate
CID 103544569
methyl 5-amino-1-(2-methyl-3-nitrophenyl)imidazole-4-carboxylate
CID 107810117
methyl 5-amino-1-(3-chloro-2-fluorophenyl)imidazole-4-carboxylate
CID 103544659
methyl 5-amino-1-(1-propan-2-ylpyrazol-3-yl)imidazole-4-carboxylate
CID 114251426
methyl 5-amino-1-(1-ethylpyrazol-3-yl)imidazole-4-carboxylate
CID 114251425
ethyl 5-amino-1-(2-chloro-5-fluorophenyl)imidazole-4-carboxylate
CID 107531101
methyl 5-amino-1-[2-(2-methylphenyl)ethyl]imidazole-4-carboxylate
CID 103545766
ethyl 5-amino-1-(3-bromo-5-methoxyphenyl)imidazole-4-carboxylate
CID 82858936
azane;methyl 2-amino-5-iodobenzoate
CID 122622802
methyl 5-amino-1-(2-ethoxy-2-oxoethyl)imidazole-4-carboxylate
CID 103544849

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-1-(5-iodo-2-methylphenyl)imidazole-4-carboxylate?
The IUPAC name of methyl 5-amino-1-(5-iodo-2-methylphenyl)imidazole-4-carboxylate (CID 114257914) is methyl 5-amino-1-(5-iodo-2-methylphenyl)imidazole-4-carboxylate.
What is the SMILES notation for methyl 5-amino-1-(5-iodo-2-methylphenyl)imidazole-4-carboxylate?
The canonical SMILES for methyl 5-amino-1-(5-iodo-2-methylphenyl)imidazole-4-carboxylate is COC(=O)c1ncn(-c2cc(I)ccc2C)c1N.
What is the InChIKey of methyl 5-amino-1-(5-iodo-2-methylphenyl)imidazole-4-carboxylate?
The InChIKey is PBDLCLBSLGFDLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12IN3O2/c1-7-3-4-8(13)5-9(7)16-6-15-10(11(16)14)12(17)18-2/h3-6H,14H2,1-2H3.
What are the key properties of methyl 5-amino-1-(5-iodo-2-methylphenyl)imidazole-4-carboxylate?
methyl 5-amino-1-(5-iodo-2-methylphenyl)imidazole-4-carboxylate has a molecular weight of 357.15 g/mol, XLogP of 2.15, 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-(5-iodo-2-methylphenyl)imidazole-4-carboxylate is sourced from PubChem (CID 114257914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).