4-[(5-ethyl-1H-imidazol-2-yl)methyl]benzonitrile

C13H13N3 — CID 173306773

IUPAC4-[(5-ethyl-1H-imidazol-2-yl)methyl]benzonitrile
SMILESCCc1cnc(Cc2ccc(C#N)cc2)[nH]1
InChIInChI=1S/C13H13N3/c1-2-12-9-15-13(16-12)7-10-3-5-11(8-14)6-4-10/h3-6,9H,2,7H2,1H3,(H,15,16)
InChIKeyRIVHIXCVYPPBHJ-UHFFFAOYSA-N
MW211.27 g/mol
LogP2.43
Rot. Bonds3

About 4-[(5-ethyl-1H-imidazol-2-yl)methyl]benzonitrile

4-[(5-ethyl-1H-imidazol-2-yl)methyl]benzonitrile (PubChem CID 173306773) has the molecular formula C13H13N3 and a molecular weight of 211.27 g/mol. Its IUPAC name is 4-[(5-ethyl-1H-imidazol-2-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(5-ethyl-1H-imidazol-2-yl)methyl]benzonitrile
PubChem CID173306773
Molecular FormulaC13H13N3
Molecular Weight211.27 g/mol
Exact Mass211.11
IUPAC Name4-[(5-ethyl-1H-imidazol-2-yl)methyl]benzonitrile
SMILESCCc1cnc(Cc2ccc(C#N)cc2)[nH]1
InChIInChI=1S/C13H13N3/c1-2-12-9-15-13(16-12)7-10-3-5-11(8-14)6-4-10/h3-6,9H,2,7H2,1H3,(H,15,16)
InChIKeyRIVHIXCVYPPBHJ-UHFFFAOYSA-N
XLogP2.43
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.27
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-ethyl-1H-imidazol-2-yl)methyl]benzonitrile?
The IUPAC name of 4-[(5-ethyl-1H-imidazol-2-yl)methyl]benzonitrile (CID 173306773) is 4-[(5-ethyl-1H-imidazol-2-yl)methyl]benzonitrile.
What is the SMILES notation for 4-[(5-ethyl-1H-imidazol-2-yl)methyl]benzonitrile?
The canonical SMILES for 4-[(5-ethyl-1H-imidazol-2-yl)methyl]benzonitrile is CCc1cnc(Cc2ccc(C#N)cc2)[nH]1.
What is the InChIKey of 4-[(5-ethyl-1H-imidazol-2-yl)methyl]benzonitrile?
The InChIKey is RIVHIXCVYPPBHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3/c1-2-12-9-15-13(16-12)7-10-3-5-11(8-14)6-4-10/h3-6,9H,2,7H2,1H3,(H,15,16).
What are the key properties of 4-[(5-ethyl-1H-imidazol-2-yl)methyl]benzonitrile?
4-[(5-ethyl-1H-imidazol-2-yl)methyl]benzonitrile has a molecular weight of 211.27 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-ethyl-1H-imidazol-2-yl)methyl]benzonitrile is sourced from PubChem (CID 173306773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).