6-[4-(hydroxymethyl)imidazol-1-yl]-2,2-dimethylhexanenitrile

C12H19N3O — CID 106717339

IUPAC6-[4-(hydroxymethyl)imidazol-1-yl]-2,2-dimethylhexanenitrile
SMILESCC(C)(C#N)CCCCn1cnc(CO)c1
InChIInChI=1S/C12H19N3O/c1-12(2,9-13)5-3-4-6-15-7-11(8-16)14-10-15/h7,10,16H,3-6,8H2,1-2H3
InChIKeyJGEQHEXRFHOBKN-UHFFFAOYSA-N
MW221.30 g/mol
LogP2.10
Rot. Bonds6

About 6-[4-(hydroxymethyl)imidazol-1-yl]-2,2-dimethylhexanenitrile

6-[4-(hydroxymethyl)imidazol-1-yl]-2,2-dimethylhexanenitrile (PubChem CID 106717339) has the molecular formula C12H19N3O and a molecular weight of 221.30 g/mol. Its IUPAC name is 6-[4-(hydroxymethyl)imidazol-1-yl]-2,2-dimethylhexanenitrile.

Molecular Properties

Compound Name6-[4-(hydroxymethyl)imidazol-1-yl]-2,2-dimethylhexanenitrile
PubChem CID106717339
Molecular FormulaC12H19N3O
Molecular Weight221.30 g/mol
Exact Mass221.15
IUPAC Name6-[4-(hydroxymethyl)imidazol-1-yl]-2,2-dimethylhexanenitrile
SMILESCC(C)(C#N)CCCCn1cnc(CO)c1
InChIInChI=1S/C12H19N3O/c1-12(2,9-13)5-3-4-6-15-7-11(8-16)14-10-15/h7,10,16H,3-6,8H2,1-2H3
InChIKeyJGEQHEXRFHOBKN-UHFFFAOYSA-N
XLogP2.10
TPSA61.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 6-[4-(hydroxymethyl)imidazol-1-yl]-2,2-dimethylhexanenitrile?
The IUPAC name of 6-[4-(hydroxymethyl)imidazol-1-yl]-2,2-dimethylhexanenitrile (CID 106717339) is 6-[4-(hydroxymethyl)imidazol-1-yl]-2,2-dimethylhexanenitrile.
What is the SMILES notation for 6-[4-(hydroxymethyl)imidazol-1-yl]-2,2-dimethylhexanenitrile?
The canonical SMILES for 6-[4-(hydroxymethyl)imidazol-1-yl]-2,2-dimethylhexanenitrile is CC(C)(C#N)CCCCn1cnc(CO)c1.
What is the InChIKey of 6-[4-(hydroxymethyl)imidazol-1-yl]-2,2-dimethylhexanenitrile?
The InChIKey is JGEQHEXRFHOBKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O/c1-12(2,9-13)5-3-4-6-15-7-11(8-16)14-10-15/h7,10,16H,3-6,8H2,1-2H3.
What are the key properties of 6-[4-(hydroxymethyl)imidazol-1-yl]-2,2-dimethylhexanenitrile?
6-[4-(hydroxymethyl)imidazol-1-yl]-2,2-dimethylhexanenitrile has a molecular weight of 221.30 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(hydroxymethyl)imidazol-1-yl]-2,2-dimethylhexanenitrile is sourced from PubChem (CID 106717339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).