methyl 2-bromo-3-[(4-methylphenyl)methyl]imidazole-4-carboxylate

C13H13BrN2O2 — CID 121323995

IUPACmethyl 2-bromo-3-[(4-methylphenyl)methyl]imidazole-4-carboxylate
SMILESCOC(=O)c1cnc(Br)n1Cc1ccc(C)cc1
InChIInChI=1S/C13H13BrN2O2/c1-9-3-5-10(6-4-9)8-16-11(12(17)18-2)7-15-13(16)14/h3-7H,8H2,1-2H3
InChIKeyIVDPJROBPUTYOC-UHFFFAOYSA-N
MW309.16 g/mol
LogP2.79
Rot. Bonds3

About methyl 2-bromo-3-[(4-methylphenyl)methyl]imidazole-4-carboxylate

methyl 2-bromo-3-[(4-methylphenyl)methyl]imidazole-4-carboxylate (PubChem CID 121323995) has the molecular formula C13H13BrN2O2 and a molecular weight of 309.16 g/mol. Its IUPAC name is methyl 2-bromo-3-[(4-methylphenyl)methyl]imidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-bromo-3-[(4-methylphenyl)methyl]imidazole-4-carboxylate
PubChem CID121323995
Molecular FormulaC13H13BrN2O2
Molecular Weight309.16 g/mol
Exact Mass308.02
IUPAC Namemethyl 2-bromo-3-[(4-methylphenyl)methyl]imidazole-4-carboxylate
SMILESCOC(=O)c1cnc(Br)n1Cc1ccc(C)cc1
InChIInChI=1S/C13H13BrN2O2/c1-9-3-5-10(6-4-9)8-16-11(12(17)18-2)7-15-13(16)14/h3-7H,8H2,1-2H3
InChIKeyIVDPJROBPUTYOC-UHFFFAOYSA-N
XLogP2.79
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.16
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-[(4-methylphenyl)methyl]imidazole-4-carboxylate?
The IUPAC name of methyl 2-bromo-3-[(4-methylphenyl)methyl]imidazole-4-carboxylate (CID 121323995) is methyl 2-bromo-3-[(4-methylphenyl)methyl]imidazole-4-carboxylate.
What is the SMILES notation for methyl 2-bromo-3-[(4-methylphenyl)methyl]imidazole-4-carboxylate?
The canonical SMILES for methyl 2-bromo-3-[(4-methylphenyl)methyl]imidazole-4-carboxylate is COC(=O)c1cnc(Br)n1Cc1ccc(C)cc1.
What is the InChIKey of methyl 2-bromo-3-[(4-methylphenyl)methyl]imidazole-4-carboxylate?
The InChIKey is IVDPJROBPUTYOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O2/c1-9-3-5-10(6-4-9)8-16-11(12(17)18-2)7-15-13(16)14/h3-7H,8H2,1-2H3.
What are the key properties of methyl 2-bromo-3-[(4-methylphenyl)methyl]imidazole-4-carboxylate?
methyl 2-bromo-3-[(4-methylphenyl)methyl]imidazole-4-carboxylate has a molecular weight of 309.16 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3-[(4-methylphenyl)methyl]imidazole-4-carboxylate is sourced from PubChem (CID 121323995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).