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

C12H18ClN3 — CID 106720755

IUPAC6-[4-(chloromethyl)imidazol-1-yl]-2,2-dimethylhexanenitrile
SMILESCC(C)(C#N)CCCCn1cnc(CCl)c1
InChIInChI=1S/C12H18ClN3/c1-12(2,9-14)5-3-4-6-16-8-11(7-13)15-10-16/h8,10H,3-7H2,1-2H3
InChIKeyATTSGAMOHBGIOM-UHFFFAOYSA-N
MW239.75 g/mol
LogP3.34
Rot. Bonds6

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

6-[4-(chloromethyl)imidazol-1-yl]-2,2-dimethylhexanenitrile (PubChem CID 106720755) has the molecular formula C12H18ClN3 and a molecular weight of 239.75 g/mol. Its IUPAC name is 6-[4-(chloromethyl)imidazol-1-yl]-2,2-dimethylhexanenitrile.

Molecular Properties

Compound Name6-[4-(chloromethyl)imidazol-1-yl]-2,2-dimethylhexanenitrile
PubChem CID106720755
Molecular FormulaC12H18ClN3
Molecular Weight239.75 g/mol
Exact Mass239.12
IUPAC Name6-[4-(chloromethyl)imidazol-1-yl]-2,2-dimethylhexanenitrile
SMILESCC(C)(C#N)CCCCn1cnc(CCl)c1
InChIInChI=1S/C12H18ClN3/c1-12(2,9-14)5-3-4-6-16-8-11(7-13)15-10-16/h8,10H,3-7H2,1-2H3
InChIKeyATTSGAMOHBGIOM-UHFFFAOYSA-N
XLogP3.34
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.75
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-[4-(hydroxymethyl)imidazol-1-yl]-2,2-dimethylhexanenitrile
CID 106717339
4-[4-(hydroxymethyl)imidazol-1-yl]-2,2-dimethylbutanenitrile
CID 106717490
4-[4-(2-aminoethyl)imidazol-1-yl]-2,2-dimethylbutanenitrile
CID 79983161
1-(2-tert-butylsulfonylethyl)-4-(chloromethyl)imidazole
CID 106720710
4-(chloromethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]imidazole
CID 106720831
5-[[6-(chloromethyl)-3-pyridinyl]oxy]-2,2-dimethylpentanenitrile
CID 79800555
4-(chloromethyl)-1-(3-phenoxypropyl)imidazole
CID 106720865
2,2-dimethyl-6-(5-methylpyrazol-1-yl)hexanenitrile
CID 106710268
6-[3-(1-aminoethyl)pyrrol-1-yl]-2,2-dimethylhexanenitrile
CID 106713566
6-(4-bromopyrazol-1-yl)-2,2-dimethylhexanenitrile
CID 106710215
6-(4-iodopyrazol-1-yl)-2,2-dimethylhexanenitrile
CID 106710266
5-(3,5-diethylpyrazol-1-yl)-2,2-dimethylpentanenitrile
CID 82692715

Frequently Asked Questions

What is the IUPAC name of 6-[4-(chloromethyl)imidazol-1-yl]-2,2-dimethylhexanenitrile?
The IUPAC name of 6-[4-(chloromethyl)imidazol-1-yl]-2,2-dimethylhexanenitrile (CID 106720755) is 6-[4-(chloromethyl)imidazol-1-yl]-2,2-dimethylhexanenitrile.
What is the SMILES notation for 6-[4-(chloromethyl)imidazol-1-yl]-2,2-dimethylhexanenitrile?
The canonical SMILES for 6-[4-(chloromethyl)imidazol-1-yl]-2,2-dimethylhexanenitrile is CC(C)(C#N)CCCCn1cnc(CCl)c1.
What is the InChIKey of 6-[4-(chloromethyl)imidazol-1-yl]-2,2-dimethylhexanenitrile?
The InChIKey is ATTSGAMOHBGIOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3/c1-12(2,9-14)5-3-4-6-16-8-11(7-13)15-10-16/h8,10H,3-7H2,1-2H3.
What are the key properties of 6-[4-(chloromethyl)imidazol-1-yl]-2,2-dimethylhexanenitrile?
6-[4-(chloromethyl)imidazol-1-yl]-2,2-dimethylhexanenitrile has a molecular weight of 239.75 g/mol, XLogP of 3.34, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(chloromethyl)imidazol-1-yl]-2,2-dimethylhexanenitrile is sourced from PubChem (CID 106720755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).