3-[1-[(5-bromo-1-ethylimidazol-2-yl)methyl]imidazol-2-yl]benzonitrile

C16H14BrN5 — CID 68630281

IUPAC3-[1-[(5-bromo-1-ethylimidazol-2-yl)methyl]imidazol-2-yl]benzonitrile
SMILESCCn1c(Br)cnc1Cn1ccnc1-c1cccc(C#N)c1
InChIInChI=1S/C16H14BrN5/c1-2-22-14(17)10-20-15(22)11-21-7-6-19-16(21)13-5-3-4-12(8-13)9-18/h3-8,10H,2,11H2,1H3
InChIKeyHDSGCTWJFBKBFF-UHFFFAOYSA-N
MW356.23 g/mol
LogP3.45
Rot. Bonds4

About 3-[1-[(5-bromo-1-ethylimidazol-2-yl)methyl]imidazol-2-yl]benzonitrile

3-[1-[(5-bromo-1-ethylimidazol-2-yl)methyl]imidazol-2-yl]benzonitrile (PubChem CID 68630281) has the molecular formula C16H14BrN5 and a molecular weight of 356.23 g/mol. Its IUPAC name is 3-[1-[(5-bromo-1-ethylimidazol-2-yl)methyl]imidazol-2-yl]benzonitrile.

Molecular Properties

Compound Name3-[1-[(5-bromo-1-ethylimidazol-2-yl)methyl]imidazol-2-yl]benzonitrile
PubChem CID68630281
Molecular FormulaC16H14BrN5
Molecular Weight356.23 g/mol
Exact Mass355.04
IUPAC Name3-[1-[(5-bromo-1-ethylimidazol-2-yl)methyl]imidazol-2-yl]benzonitrile
SMILESCCn1c(Br)cnc1Cn1ccnc1-c1cccc(C#N)c1
InChIInChI=1S/C16H14BrN5/c1-2-22-14(17)10-20-15(22)11-21-7-6-19-16(21)13-5-3-4-12(8-13)9-18/h3-8,10H,2,11H2,1H3
InChIKeyHDSGCTWJFBKBFF-UHFFFAOYSA-N
XLogP3.45
TPSA59.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.23
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(5-bromo-1-ethylimidazol-2-yl)methyl]imidazol-2-yl]benzonitrile?
The IUPAC name of 3-[1-[(5-bromo-1-ethylimidazol-2-yl)methyl]imidazol-2-yl]benzonitrile (CID 68630281) is 3-[1-[(5-bromo-1-ethylimidazol-2-yl)methyl]imidazol-2-yl]benzonitrile.
What is the SMILES notation for 3-[1-[(5-bromo-1-ethylimidazol-2-yl)methyl]imidazol-2-yl]benzonitrile?
The canonical SMILES for 3-[1-[(5-bromo-1-ethylimidazol-2-yl)methyl]imidazol-2-yl]benzonitrile is CCn1c(Br)cnc1Cn1ccnc1-c1cccc(C#N)c1.
What is the InChIKey of 3-[1-[(5-bromo-1-ethylimidazol-2-yl)methyl]imidazol-2-yl]benzonitrile?
The InChIKey is HDSGCTWJFBKBFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN5/c1-2-22-14(17)10-20-15(22)11-21-7-6-19-16(21)13-5-3-4-12(8-13)9-18/h3-8,10H,2,11H2,1H3.
What are the key properties of 3-[1-[(5-bromo-1-ethylimidazol-2-yl)methyl]imidazol-2-yl]benzonitrile?
3-[1-[(5-bromo-1-ethylimidazol-2-yl)methyl]imidazol-2-yl]benzonitrile has a molecular weight of 356.23 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(5-bromo-1-ethylimidazol-2-yl)methyl]imidazol-2-yl]benzonitrile is sourced from PubChem (CID 68630281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).