2-(4-bromophenyl)-2-(imidazol-1-ylmethyl)pentanenitrile

C15H16BrN3 — CID 23339929

IUPAC2-(4-bromophenyl)-2-(imidazol-1-ylmethyl)pentanenitrile
SMILESCCCC(C#N)(Cn1ccnc1)c1ccc(Br)cc1
InChIInChI=1S/C15H16BrN3/c1-2-7-15(10-17,11-19-9-8-18-12-19)13-3-5-14(16)6-4-13/h3-6,8-9,12H,2,7,11H2,1H3
InChIKeyIHUFKQCDZXOQTE-UHFFFAOYSA-N
MW318.22 g/mol
LogP3.91
Rot. Bonds5

About 2-(4-bromophenyl)-2-(imidazol-1-ylmethyl)pentanenitrile

2-(4-bromophenyl)-2-(imidazol-1-ylmethyl)pentanenitrile (PubChem CID 23339929) has the molecular formula C15H16BrN3 and a molecular weight of 318.22 g/mol. Its IUPAC name is 2-(4-bromophenyl)-2-(imidazol-1-ylmethyl)pentanenitrile.

Molecular Properties

Compound Name2-(4-bromophenyl)-2-(imidazol-1-ylmethyl)pentanenitrile
PubChem CID23339929
Molecular FormulaC15H16BrN3
Molecular Weight318.22 g/mol
Exact Mass317.05
IUPAC Name2-(4-bromophenyl)-2-(imidazol-1-ylmethyl)pentanenitrile
SMILESCCCC(C#N)(Cn1ccnc1)c1ccc(Br)cc1
InChIInChI=1S/C15H16BrN3/c1-2-7-15(10-17,11-19-9-8-18-12-19)13-3-5-14(16)6-4-13/h3-6,8-9,12H,2,7,11H2,1H3
InChIKeyIHUFKQCDZXOQTE-UHFFFAOYSA-N
XLogP3.91
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.22
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-2-(imidazol-1-ylmethyl)pentanenitrile?
The IUPAC name of 2-(4-bromophenyl)-2-(imidazol-1-ylmethyl)pentanenitrile (CID 23339929) is 2-(4-bromophenyl)-2-(imidazol-1-ylmethyl)pentanenitrile.
What is the SMILES notation for 2-(4-bromophenyl)-2-(imidazol-1-ylmethyl)pentanenitrile?
The canonical SMILES for 2-(4-bromophenyl)-2-(imidazol-1-ylmethyl)pentanenitrile is CCCC(C#N)(Cn1ccnc1)c1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenyl)-2-(imidazol-1-ylmethyl)pentanenitrile?
The InChIKey is IHUFKQCDZXOQTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN3/c1-2-7-15(10-17,11-19-9-8-18-12-19)13-3-5-14(16)6-4-13/h3-6,8-9,12H,2,7,11H2,1H3.
What are the key properties of 2-(4-bromophenyl)-2-(imidazol-1-ylmethyl)pentanenitrile?
2-(4-bromophenyl)-2-(imidazol-1-ylmethyl)pentanenitrile has a molecular weight of 318.22 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-2-(imidazol-1-ylmethyl)pentanenitrile is sourced from PubChem (CID 23339929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).