methyl 2-(3-bromo-4-chlorophenyl)-1H-imidazole-5-carboxylate

C11H8BrClN2O2 — CID 115568384

IUPACmethyl 2-(3-bromo-4-chlorophenyl)-1H-imidazole-5-carboxylate
SMILESCOC(=O)c1cnc(-c2ccc(Cl)c(Br)c2)[nH]1
InChIInChI=1S/C11H8BrClN2O2/c1-17-11(16)9-5-14-10(15-9)6-2-3-8(13)7(12)4-6/h2-5H,1H3,(H,14,15)
InChIKeySDHUNQZYHRPNIZ-UHFFFAOYSA-N
MW315.55 g/mol
LogP3.28
Rot. Bonds2

About methyl 2-(3-bromo-4-chlorophenyl)-1H-imidazole-5-carboxylate

methyl 2-(3-bromo-4-chlorophenyl)-1H-imidazole-5-carboxylate (PubChem CID 115568384) has the molecular formula C11H8BrClN2O2 and a molecular weight of 315.55 g/mol. Its IUPAC name is methyl 2-(3-bromo-4-chlorophenyl)-1H-imidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(3-bromo-4-chlorophenyl)-1H-imidazole-5-carboxylate
PubChem CID115568384
Molecular FormulaC11H8BrClN2O2
Molecular Weight315.55 g/mol
Exact Mass313.95
IUPAC Namemethyl 2-(3-bromo-4-chlorophenyl)-1H-imidazole-5-carboxylate
SMILESCOC(=O)c1cnc(-c2ccc(Cl)c(Br)c2)[nH]1
InChIInChI=1S/C11H8BrClN2O2/c1-17-11(16)9-5-14-10(15-9)6-2-3-8(13)7(12)4-6/h2-5H,1H3,(H,14,15)
InChIKeySDHUNQZYHRPNIZ-UHFFFAOYSA-N
XLogP3.28
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.55
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-bromo-4-chlorophenyl)-1H-imidazole-5-carboxylate?
The IUPAC name of methyl 2-(3-bromo-4-chlorophenyl)-1H-imidazole-5-carboxylate (CID 115568384) is methyl 2-(3-bromo-4-chlorophenyl)-1H-imidazole-5-carboxylate.
What is the SMILES notation for methyl 2-(3-bromo-4-chlorophenyl)-1H-imidazole-5-carboxylate?
The canonical SMILES for methyl 2-(3-bromo-4-chlorophenyl)-1H-imidazole-5-carboxylate is COC(=O)c1cnc(-c2ccc(Cl)c(Br)c2)[nH]1.
What is the InChIKey of methyl 2-(3-bromo-4-chlorophenyl)-1H-imidazole-5-carboxylate?
The InChIKey is SDHUNQZYHRPNIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrClN2O2/c1-17-11(16)9-5-14-10(15-9)6-2-3-8(13)7(12)4-6/h2-5H,1H3,(H,14,15).
What are the key properties of methyl 2-(3-bromo-4-chlorophenyl)-1H-imidazole-5-carboxylate?
methyl 2-(3-bromo-4-chlorophenyl)-1H-imidazole-5-carboxylate has a molecular weight of 315.55 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-bromo-4-chlorophenyl)-1H-imidazole-5-carboxylate is sourced from PubChem (CID 115568384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).