4-imidazol-1-ylbutanenitrile

C7H9N3 — CID 10855507

IUPAC4-imidazol-1-ylbutanenitrile
SMILESN#CCCCn1ccnc1
InChIInChI=1S/C7H9N3/c8-3-1-2-5-10-6-4-9-7-10/h4,6-7H,1-2,5H2
InChIKeyAOMLKVXJPBZUTI-UHFFFAOYSA-N
MW135.17 g/mol
LogP1.19
Rot. Bonds3

About 4-imidazol-1-ylbutanenitrile

4-imidazol-1-ylbutanenitrile (PubChem CID 10855507) has the molecular formula C7H9N3 and a molecular weight of 135.17 g/mol. Its IUPAC name is 4-imidazol-1-ylbutanenitrile.

Molecular Properties

Compound Name4-imidazol-1-ylbutanenitrile
PubChem CID10855507
Molecular FormulaC7H9N3
Molecular Weight135.17 g/mol
Exact Mass135.08
IUPAC Name4-imidazol-1-ylbutanenitrile
SMILESN#CCCCn1ccnc1
InChIInChI=1S/C7H9N3/c8-3-1-2-5-10-6-4-9-7-10/h4,6-7H,1-2,5H2
InChIKeyAOMLKVXJPBZUTI-UHFFFAOYSA-N
XLogP1.19
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.17
LogP ≤ 51.19
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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Related Compounds

1-(14-imidazol-1-yltetradecyl)imidazole;hydrochloride
CID 57391442
zinc;bis(1-butylimidazole);dithiocyanate
CID 25168486
4-[[(Z)-2-[12-imidazol-1-yldodecyl(methyl)amino]ethenyl]amino]butanenitrile
CID 126583918
3-imidazol-1-ylpropan-1-amine;hydrochloride
CID 19864194
1-(3-chloropropyl)imidazole;hydrochloride
CID 75539477
2-cyano-N-(6-imidazol-1-ylhexyl)acetamide
CID 110444916
1-(2-chloroethyl)imidazole;hydrochloride
CID 2757503
7-imidazol-1-ylheptane-1-thiol
CID 156850258
sodium;1-butylimidazole;bromide
CID 175480877
1-(7-methyloctyl)imidazole
CID 59001100
2-(3-imidazol-1-ylpropylsulfanyl)ethanol
CID 61492872
bis(1-butylimidazole);heptane;dihydrobromide
CID 175107148

Frequently Asked Questions

What is the IUPAC name of 4-imidazol-1-ylbutanenitrile?
The IUPAC name of 4-imidazol-1-ylbutanenitrile (CID 10855507) is 4-imidazol-1-ylbutanenitrile.
What is the SMILES notation for 4-imidazol-1-ylbutanenitrile?
The canonical SMILES for 4-imidazol-1-ylbutanenitrile is N#CCCCn1ccnc1.
What is the InChIKey of 4-imidazol-1-ylbutanenitrile?
The InChIKey is AOMLKVXJPBZUTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3/c8-3-1-2-5-10-6-4-9-7-10/h4,6-7H,1-2,5H2.
What are the key properties of 4-imidazol-1-ylbutanenitrile?
4-imidazol-1-ylbutanenitrile has a molecular weight of 135.17 g/mol, XLogP of 1.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-imidazol-1-ylbutanenitrile is sourced from PubChem (CID 10855507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).