methyl 5-bromo-2-methyl-3-phosphanylimidazole-4-carboxylate

C6H8BrN2O2P — CID 142205442

IUPACmethyl 5-bromo-2-methyl-3-phosphanylimidazole-4-carboxylate
SMILESCOC(=O)c1c(Br)nc(C)n1P
InChIInChI=1S/C6H8BrN2O2P/c1-3-8-5(7)4(9(3)12)6(10)11-2/h12H2,1-2H3
InChIKeyZNSNRIBSZGZZME-UHFFFAOYSA-N
MW251.02 g/mol
LogP1.38
Rot. Bonds1

About methyl 5-bromo-2-methyl-3-phosphanylimidazole-4-carboxylate

methyl 5-bromo-2-methyl-3-phosphanylimidazole-4-carboxylate (PubChem CID 142205442) has the molecular formula C6H8BrN2O2P and a molecular weight of 251.02 g/mol. Its IUPAC name is methyl 5-bromo-2-methyl-3-phosphanylimidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-2-methyl-3-phosphanylimidazole-4-carboxylate
PubChem CID142205442
Molecular FormulaC6H8BrN2O2P
Molecular Weight251.02 g/mol
Exact Mass249.95
IUPAC Namemethyl 5-bromo-2-methyl-3-phosphanylimidazole-4-carboxylate
SMILESCOC(=O)c1c(Br)nc(C)n1P
InChIInChI=1S/C6H8BrN2O2P/c1-3-8-5(7)4(9(3)12)6(10)11-2/h12H2,1-2H3
InChIKeyZNSNRIBSZGZZME-UHFFFAOYSA-N
XLogP1.38
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.02
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 5-bromo-2-methyl-3-phosphanylimidazole-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 2-amino-3-(4,5-dibromo-2-methylimidazol-1-yl)butanoate
CID 165495989
methyl 3-amino-5,6-dibromopyrazine-2-carboxylate
CID 141482707
methyl 1-bromo-3-methyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-5-carboxylate
CID 117247803
methyl 5-bromo-2-ethyl-1,2,4-triazole-3-carboxylate
CID 154577097
methyl 4,5-dibromo-3-hydroxy-1-methylpyrrole-2-carboxylate
CID 54697145
methyl 6-bromo-3-chloro-5-methylpyridine-2-carboxylate
CID 135240587
methyl 5-amino-6-bromo-3-methylpyridine-2-carboxylate
CID 84728484
methyl 4-iodo-1,3-dimethylpyrazole-5-carboxylate
CID 130141047
methyl 6-bromo-5-hydroxypyridine-2-carboxylate
CID 15281236
dimethyl 2-chloro-1-methylimidazole-4,5-dicarboxylate
CID 71279168
methyl 4-(5-bromo-4-methyl-1,3-thiazol-2-yl)-1-methylpyrazole-5-carboxylate
CID 90383445
methyl 5-bromo-3-(oxetan-3-yl)imidazole-4-carboxylate
CID 172593289

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-2-methyl-3-phosphanylimidazole-4-carboxylate?
The IUPAC name of methyl 5-bromo-2-methyl-3-phosphanylimidazole-4-carboxylate (CID 142205442) is methyl 5-bromo-2-methyl-3-phosphanylimidazole-4-carboxylate.
What is the SMILES notation for methyl 5-bromo-2-methyl-3-phosphanylimidazole-4-carboxylate?
The canonical SMILES for methyl 5-bromo-2-methyl-3-phosphanylimidazole-4-carboxylate is COC(=O)c1c(Br)nc(C)n1P.
What is the InChIKey of methyl 5-bromo-2-methyl-3-phosphanylimidazole-4-carboxylate?
The InChIKey is ZNSNRIBSZGZZME-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8BrN2O2P/c1-3-8-5(7)4(9(3)12)6(10)11-2/h12H2,1-2H3.
What are the key properties of methyl 5-bromo-2-methyl-3-phosphanylimidazole-4-carboxylate?
methyl 5-bromo-2-methyl-3-phosphanylimidazole-4-carboxylate has a molecular weight of 251.02 g/mol, XLogP of 1.38, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-2-methyl-3-phosphanylimidazole-4-carboxylate is sourced from PubChem (CID 142205442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).