2-(3-bromophenyl)-2-(1H-imidazol-5-ylmethyl)hexanenitrile

C16H18BrN3 — CID 21163993

IUPAC2-(3-bromophenyl)-2-(1H-imidazol-5-ylmethyl)hexanenitrile
SMILESCCCCC(C#N)(Cc1cnc[nH]1)c1cccc(Br)c1
InChIInChI=1S/C16H18BrN3/c1-2-3-7-16(11-18,9-15-10-19-12-20-15)13-5-4-6-14(17)8-13/h4-6,8,10,12H,2-3,7,9H2,1H3,(H,19,20)
InChIKeyXSNQUZGNYMKSAW-UHFFFAOYSA-N
MW332.25 g/mol
LogP4.37
Rot. Bonds6

About 2-(3-bromophenyl)-2-(1H-imidazol-5-ylmethyl)hexanenitrile

2-(3-bromophenyl)-2-(1H-imidazol-5-ylmethyl)hexanenitrile (PubChem CID 21163993) has the molecular formula C16H18BrN3 and a molecular weight of 332.25 g/mol. Its IUPAC name is 2-(3-bromophenyl)-2-(1H-imidazol-5-ylmethyl)hexanenitrile.

Molecular Properties

Compound Name2-(3-bromophenyl)-2-(1H-imidazol-5-ylmethyl)hexanenitrile
PubChem CID21163993
Molecular FormulaC16H18BrN3
Molecular Weight332.25 g/mol
Exact Mass331.07
IUPAC Name2-(3-bromophenyl)-2-(1H-imidazol-5-ylmethyl)hexanenitrile
SMILESCCCCC(C#N)(Cc1cnc[nH]1)c1cccc(Br)c1
InChIInChI=1S/C16H18BrN3/c1-2-3-7-16(11-18,9-15-10-19-12-20-15)13-5-4-6-14(17)8-13/h4-6,8,10,12H,2-3,7,9H2,1H3,(H,19,20)
InChIKeyXSNQUZGNYMKSAW-UHFFFAOYSA-N
XLogP4.37
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.25
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-2-(1H-imidazol-5-ylmethyl)hexanenitrile?
The IUPAC name of 2-(3-bromophenyl)-2-(1H-imidazol-5-ylmethyl)hexanenitrile (CID 21163993) is 2-(3-bromophenyl)-2-(1H-imidazol-5-ylmethyl)hexanenitrile.
What is the SMILES notation for 2-(3-bromophenyl)-2-(1H-imidazol-5-ylmethyl)hexanenitrile?
The canonical SMILES for 2-(3-bromophenyl)-2-(1H-imidazol-5-ylmethyl)hexanenitrile is CCCCC(C#N)(Cc1cnc[nH]1)c1cccc(Br)c1.
What is the InChIKey of 2-(3-bromophenyl)-2-(1H-imidazol-5-ylmethyl)hexanenitrile?
The InChIKey is XSNQUZGNYMKSAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3/c1-2-3-7-16(11-18,9-15-10-19-12-20-15)13-5-4-6-14(17)8-13/h4-6,8,10,12H,2-3,7,9H2,1H3,(H,19,20).
What are the key properties of 2-(3-bromophenyl)-2-(1H-imidazol-5-ylmethyl)hexanenitrile?
2-(3-bromophenyl)-2-(1H-imidazol-5-ylmethyl)hexanenitrile has a molecular weight of 332.25 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-2-(1H-imidazol-5-ylmethyl)hexanenitrile is sourced from PubChem (CID 21163993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).