3-(2-ethylnonyl)-2-(imidazol-1-ylmethyl)benzonitrile

C22H31N3 — CID 70207290

IUPAC3-(2-ethylnonyl)-2-(imidazol-1-ylmethyl)benzonitrile
SMILESCCCCCCCC(CC)Cc1cccc(C#N)c1Cn1ccnc1
InChIInChI=1S/C22H31N3/c1-3-5-6-7-8-10-19(4-2)15-20-11-9-12-21(16-23)22(20)17-25-14-13-24-18-25/h9,11-14,18-19H,3-8,10,15,17H2,1-2H3
InChIKeyPGRXPPDOLFGFMW-UHFFFAOYSA-N
MW337.51 g/mol
LogP5.73
Rot. Bonds11

About 3-(2-ethylnonyl)-2-(imidazol-1-ylmethyl)benzonitrile

3-(2-ethylnonyl)-2-(imidazol-1-ylmethyl)benzonitrile (PubChem CID 70207290) has the molecular formula C22H31N3 and a molecular weight of 337.51 g/mol. Its IUPAC name is 3-(2-ethylnonyl)-2-(imidazol-1-ylmethyl)benzonitrile.

Molecular Properties

Compound Name3-(2-ethylnonyl)-2-(imidazol-1-ylmethyl)benzonitrile
PubChem CID70207290
Molecular FormulaC22H31N3
Molecular Weight337.51 g/mol
Exact Mass337.25
IUPAC Name3-(2-ethylnonyl)-2-(imidazol-1-ylmethyl)benzonitrile
SMILESCCCCCCCC(CC)Cc1cccc(C#N)c1Cn1ccnc1
InChIInChI=1S/C22H31N3/c1-3-5-6-7-8-10-19(4-2)15-20-11-9-12-21(16-23)22(20)17-25-14-13-24-18-25/h9,11-14,18-19H,3-8,10,15,17H2,1-2H3
InChIKeyPGRXPPDOLFGFMW-UHFFFAOYSA-N
XLogP5.73
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.51
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylnonyl)-2-(imidazol-1-ylmethyl)benzonitrile?
The IUPAC name of 3-(2-ethylnonyl)-2-(imidazol-1-ylmethyl)benzonitrile (CID 70207290) is 3-(2-ethylnonyl)-2-(imidazol-1-ylmethyl)benzonitrile.
What is the SMILES notation for 3-(2-ethylnonyl)-2-(imidazol-1-ylmethyl)benzonitrile?
The canonical SMILES for 3-(2-ethylnonyl)-2-(imidazol-1-ylmethyl)benzonitrile is CCCCCCCC(CC)Cc1cccc(C#N)c1Cn1ccnc1.
What is the InChIKey of 3-(2-ethylnonyl)-2-(imidazol-1-ylmethyl)benzonitrile?
The InChIKey is PGRXPPDOLFGFMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3/c1-3-5-6-7-8-10-19(4-2)15-20-11-9-12-21(16-23)22(20)17-25-14-13-24-18-25/h9,11-14,18-19H,3-8,10,15,17H2,1-2H3.
What are the key properties of 3-(2-ethylnonyl)-2-(imidazol-1-ylmethyl)benzonitrile?
3-(2-ethylnonyl)-2-(imidazol-1-ylmethyl)benzonitrile has a molecular weight of 337.51 g/mol, XLogP of 5.73, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylnonyl)-2-(imidazol-1-ylmethyl)benzonitrile is sourced from PubChem (CID 70207290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).