2-[3-[(2-bromophenyl)methyl]-2-methylimidazol-4-yl]benzonitrile

C18H14BrN3 — CID 122209865

IUPAC2-[3-[(2-bromophenyl)methyl]-2-methylimidazol-4-yl]benzonitrile
SMILESCc1ncc(-c2ccccc2C#N)n1Cc1ccccc1Br
InChIInChI=1S/C18H14BrN3/c1-13-21-11-18(16-8-4-2-6-14(16)10-20)22(13)12-15-7-3-5-9-17(15)19/h2-9,11H,12H2,1H3
InChIKeyDQADGUCVDYDKNS-UHFFFAOYSA-N
MW352.24 g/mol
LogP4.54
Rot. Bonds3

About 2-[3-[(2-bromophenyl)methyl]-2-methylimidazol-4-yl]benzonitrile

2-[3-[(2-bromophenyl)methyl]-2-methylimidazol-4-yl]benzonitrile (PubChem CID 122209865) has the molecular formula C18H14BrN3 and a molecular weight of 352.24 g/mol. Its IUPAC name is 2-[3-[(2-bromophenyl)methyl]-2-methylimidazol-4-yl]benzonitrile.

Molecular Properties

Compound Name2-[3-[(2-bromophenyl)methyl]-2-methylimidazol-4-yl]benzonitrile
PubChem CID122209865
Molecular FormulaC18H14BrN3
Molecular Weight352.24 g/mol
Exact Mass351.04
IUPAC Name2-[3-[(2-bromophenyl)methyl]-2-methylimidazol-4-yl]benzonitrile
SMILESCc1ncc(-c2ccccc2C#N)n1Cc1ccccc1Br
InChIInChI=1S/C18H14BrN3/c1-13-21-11-18(16-8-4-2-6-14(16)10-20)22(13)12-15-7-3-5-9-17(15)19/h2-9,11H,12H2,1H3
InChIKeyDQADGUCVDYDKNS-UHFFFAOYSA-N
XLogP4.54
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.24
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-bromophenyl)methyl]-2-methylimidazol-4-yl]benzonitrile?
The IUPAC name of 2-[3-[(2-bromophenyl)methyl]-2-methylimidazol-4-yl]benzonitrile (CID 122209865) is 2-[3-[(2-bromophenyl)methyl]-2-methylimidazol-4-yl]benzonitrile.
What is the SMILES notation for 2-[3-[(2-bromophenyl)methyl]-2-methylimidazol-4-yl]benzonitrile?
The canonical SMILES for 2-[3-[(2-bromophenyl)methyl]-2-methylimidazol-4-yl]benzonitrile is Cc1ncc(-c2ccccc2C#N)n1Cc1ccccc1Br.
What is the InChIKey of 2-[3-[(2-bromophenyl)methyl]-2-methylimidazol-4-yl]benzonitrile?
The InChIKey is DQADGUCVDYDKNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrN3/c1-13-21-11-18(16-8-4-2-6-14(16)10-20)22(13)12-15-7-3-5-9-17(15)19/h2-9,11H,12H2,1H3.
What are the key properties of 2-[3-[(2-bromophenyl)methyl]-2-methylimidazol-4-yl]benzonitrile?
2-[3-[(2-bromophenyl)methyl]-2-methylimidazol-4-yl]benzonitrile has a molecular weight of 352.24 g/mol, XLogP of 4.54, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-bromophenyl)methyl]-2-methylimidazol-4-yl]benzonitrile is sourced from PubChem (CID 122209865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).