5-bromo-2-(3,5-dimethoxyphenyl)-1-methylimidazole-4-carbonitrile

C13H12BrN3O2 — CID 84604664

IUPAC5-bromo-2-(3,5-dimethoxyphenyl)-1-methylimidazole-4-carbonitrile
SMILESCOc1cc(OC)cc(-c2nc(C#N)c(Br)n2C)c1
InChIInChI=1S/C13H12BrN3O2/c1-17-12(14)11(7-15)16-13(17)8-4-9(18-2)6-10(5-8)19-3/h4-6H,1-3H3
InChIKeyOVDDQCMVDBDMNL-UHFFFAOYSA-N
MW322.16 g/mol
LogP2.74
Rot. Bonds3

About 5-bromo-2-(3,5-dimethoxyphenyl)-1-methylimidazole-4-carbonitrile

5-bromo-2-(3,5-dimethoxyphenyl)-1-methylimidazole-4-carbonitrile (PubChem CID 84604664) has the molecular formula C13H12BrN3O2 and a molecular weight of 322.16 g/mol. Its IUPAC name is 5-bromo-2-(3,5-dimethoxyphenyl)-1-methylimidazole-4-carbonitrile.

Molecular Properties

Compound Name5-bromo-2-(3,5-dimethoxyphenyl)-1-methylimidazole-4-carbonitrile
PubChem CID84604664
Molecular FormulaC13H12BrN3O2
Molecular Weight322.16 g/mol
Exact Mass321.01
IUPAC Name5-bromo-2-(3,5-dimethoxyphenyl)-1-methylimidazole-4-carbonitrile
SMILESCOc1cc(OC)cc(-c2nc(C#N)c(Br)n2C)c1
InChIInChI=1S/C13H12BrN3O2/c1-17-12(14)11(7-15)16-13(17)8-4-9(18-2)6-10(5-8)19-3/h4-6H,1-3H3
InChIKeyOVDDQCMVDBDMNL-UHFFFAOYSA-N
XLogP2.74
TPSA60.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.16
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(3,5-dimethoxyphenyl)-1-methylimidazole-4-carbonitrile?
The IUPAC name of 5-bromo-2-(3,5-dimethoxyphenyl)-1-methylimidazole-4-carbonitrile (CID 84604664) is 5-bromo-2-(3,5-dimethoxyphenyl)-1-methylimidazole-4-carbonitrile.
What is the SMILES notation for 5-bromo-2-(3,5-dimethoxyphenyl)-1-methylimidazole-4-carbonitrile?
The canonical SMILES for 5-bromo-2-(3,5-dimethoxyphenyl)-1-methylimidazole-4-carbonitrile is COc1cc(OC)cc(-c2nc(C#N)c(Br)n2C)c1.
What is the InChIKey of 5-bromo-2-(3,5-dimethoxyphenyl)-1-methylimidazole-4-carbonitrile?
The InChIKey is OVDDQCMVDBDMNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O2/c1-17-12(14)11(7-15)16-13(17)8-4-9(18-2)6-10(5-8)19-3/h4-6H,1-3H3.
What are the key properties of 5-bromo-2-(3,5-dimethoxyphenyl)-1-methylimidazole-4-carbonitrile?
5-bromo-2-(3,5-dimethoxyphenyl)-1-methylimidazole-4-carbonitrile has a molecular weight of 322.16 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(3,5-dimethoxyphenyl)-1-methylimidazole-4-carbonitrile is sourced from PubChem (CID 84604664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).