2-[5-(5-bromo-2-methoxyphenyl)-1H-imidazol-2-yl]-3-methylbutanenitrile

C15H16BrN3O — CID 116883231

IUPAC2-[5-(5-bromo-2-methoxyphenyl)-1H-imidazol-2-yl]-3-methylbutanenitrile
SMILESCOc1ccc(Br)cc1-c1cnc(C(C#N)C(C)C)[nH]1
InChIInChI=1S/C15H16BrN3O/c1-9(2)12(7-17)15-18-8-13(19-15)11-6-10(16)4-5-14(11)20-3/h4-6,8-9,12H,1-3H3,(H,18,19)
InChIKeyRNKLZJPEZAIUTK-UHFFFAOYSA-N
MW334.22 g/mol
LogP4.11
Rot. Bonds4

About 2-[5-(5-bromo-2-methoxyphenyl)-1H-imidazol-2-yl]-3-methylbutanenitrile

2-[5-(5-bromo-2-methoxyphenyl)-1H-imidazol-2-yl]-3-methylbutanenitrile (PubChem CID 116883231) has the molecular formula C15H16BrN3O and a molecular weight of 334.22 g/mol. Its IUPAC name is 2-[5-(5-bromo-2-methoxyphenyl)-1H-imidazol-2-yl]-3-methylbutanenitrile.

Molecular Properties

Compound Name2-[5-(5-bromo-2-methoxyphenyl)-1H-imidazol-2-yl]-3-methylbutanenitrile
PubChem CID116883231
Molecular FormulaC15H16BrN3O
Molecular Weight334.22 g/mol
Exact Mass333.05
IUPAC Name2-[5-(5-bromo-2-methoxyphenyl)-1H-imidazol-2-yl]-3-methylbutanenitrile
SMILESCOc1ccc(Br)cc1-c1cnc(C(C#N)C(C)C)[nH]1
InChIInChI=1S/C15H16BrN3O/c1-9(2)12(7-17)15-18-8-13(19-15)11-6-10(16)4-5-14(11)20-3/h4-6,8-9,12H,1-3H3,(H,18,19)
InChIKeyRNKLZJPEZAIUTK-UHFFFAOYSA-N
XLogP4.11
TPSA61.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.22
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[5-(5-bromo-2-methoxyphenyl)-1H-imidazol-2-yl]butan-1-ol
CID 116882865
2-[5-(5-bromo-2-methoxyphenyl)-1H-imidazol-2-yl]butanoic acid
CID 116882773
[5-(5-bromo-2-methoxyphenyl)-1H-imidazol-2-yl]methanamine
CID 82307343
2-[5-(5-ethyl-2-methoxyphenyl)-1H-imidazol-2-yl]propan-1-amine
CID 116876649
5-(5-bromo-2-methoxyphenyl)-2-(pyrrolidin-3-ylmethyl)-1H-imidazole
CID 116877631
2-bromo-5-(2-methoxy-5-methylphenyl)-1H-imidazole
CID 116884225
[3-[5-(5-bromo-2-methoxyphenyl)-1H-imidazol-2-yl]oxetan-3-yl]methanol
CID 116882670
[3-[5-(5-bromo-2-methoxyphenyl)-1H-imidazol-2-yl]oxetan-3-yl]methanamine
CID 116882722
2-[5-(5-tert-butyl-2-methoxyphenyl)-1H-imidazol-2-yl]acetonitrile
CID 116879991
1-[5-(5-ethyl-2-methoxyphenyl)-1H-imidazol-2-yl]propan-2-one
CID 116880798
2-[5-(4-methoxy-2,5-dimethylphenyl)-1H-imidazol-2-yl]butanenitrile
CID 116883139
2-amino-2-[5-(2-methoxy-5-methylphenyl)-1H-imidazol-2-yl]acetic acid
CID 116881469

Frequently Asked Questions

What is the IUPAC name of 2-[5-(5-bromo-2-methoxyphenyl)-1H-imidazol-2-yl]-3-methylbutanenitrile?
The IUPAC name of 2-[5-(5-bromo-2-methoxyphenyl)-1H-imidazol-2-yl]-3-methylbutanenitrile (CID 116883231) is 2-[5-(5-bromo-2-methoxyphenyl)-1H-imidazol-2-yl]-3-methylbutanenitrile.
What is the SMILES notation for 2-[5-(5-bromo-2-methoxyphenyl)-1H-imidazol-2-yl]-3-methylbutanenitrile?
The canonical SMILES for 2-[5-(5-bromo-2-methoxyphenyl)-1H-imidazol-2-yl]-3-methylbutanenitrile is COc1ccc(Br)cc1-c1cnc(C(C#N)C(C)C)[nH]1.
What is the InChIKey of 2-[5-(5-bromo-2-methoxyphenyl)-1H-imidazol-2-yl]-3-methylbutanenitrile?
The InChIKey is RNKLZJPEZAIUTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN3O/c1-9(2)12(7-17)15-18-8-13(19-15)11-6-10(16)4-5-14(11)20-3/h4-6,8-9,12H,1-3H3,(H,18,19).
What are the key properties of 2-[5-(5-bromo-2-methoxyphenyl)-1H-imidazol-2-yl]-3-methylbutanenitrile?
2-[5-(5-bromo-2-methoxyphenyl)-1H-imidazol-2-yl]-3-methylbutanenitrile has a molecular weight of 334.22 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(5-bromo-2-methoxyphenyl)-1H-imidazol-2-yl]-3-methylbutanenitrile is sourced from PubChem (CID 116883231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).