4-[3-(1H-imidazol-5-yl)propoxy]benzonitrile

C13H13N3O — CID 6421295

IUPAC4-[3-(1H-imidazol-5-yl)propoxy]benzonitrile
SMILESN#Cc1ccc(OCCCc2cnc[nH]2)cc1
InChIInChI=1S/C13H13N3O/c14-8-11-3-5-13(6-4-11)17-7-1-2-12-9-15-10-16-12/h3-6,9-10H,1-2,7H2,(H,15,16)
InChIKeyXQNBJFUWFIHAMW-UHFFFAOYSA-N
MW227.27 g/mol
LogP2.29
Rot. Bonds5

About 4-[3-(1H-imidazol-5-yl)propoxy]benzonitrile

4-[3-(1H-imidazol-5-yl)propoxy]benzonitrile (PubChem CID 6421295) has the molecular formula C13H13N3O and a molecular weight of 227.27 g/mol. Its IUPAC name is 4-[3-(1H-imidazol-5-yl)propoxy]benzonitrile.

Molecular Properties

Compound Name4-[3-(1H-imidazol-5-yl)propoxy]benzonitrile
PubChem CID6421295
Molecular FormulaC13H13N3O
Molecular Weight227.27 g/mol
Exact Mass227.11
IUPAC Name4-[3-(1H-imidazol-5-yl)propoxy]benzonitrile
SMILESN#Cc1ccc(OCCCc2cnc[nH]2)cc1
InChIInChI=1S/C13H13N3O/c14-8-11-3-5-13(6-4-11)17-7-1-2-12-9-15-10-16-12/h3-6,9-10H,1-2,7H2,(H,15,16)
InChIKeyXQNBJFUWFIHAMW-UHFFFAOYSA-N
XLogP2.29
TPSA61.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.27
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4-methoxyphenyl)-1H-imidazole
CID 3792851
Proxyfan
CID 6421522
Iodoproxyfan
CID 132937
4-[3-(4-Ethynyl-phenoxy)-propyl]-1H-imidazole
CID 10082417
Cyclopropylpyrrol4-[3-(1H-imidazol-4-yl)propoxy] phenylmorphomethanol
CID 6422122
(4-(3-(1H-Imidazol-4-yl)propyloxy)phenyl)ethanone
CID 11776588
Imidazole, 4-(2-(2-naphthyloxy)ethyl)-
CID 202200
1H-Imidazole, 4-((3,4-dihydro-6-methoxy-1-methyl-2-naphthalenyl)methyl)-
CID 10467502
3-(1H-Imidazol-4-yl)propyl 4-methoxyphenyl ether
CID 10681081
4-(3-Phenoxy-propyl)-1H-imidazole with (0.95M)oxalic acid
CID 10774476
4-[3-(4-Butyl-phenoxy)-propyl]-1H-imidazole
CID 21193574
5-(4-Butoxy-phenyl)-1H-imidazole
CID 11275964

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1H-imidazol-5-yl)propoxy]benzonitrile?
The IUPAC name of 4-[3-(1H-imidazol-5-yl)propoxy]benzonitrile (CID 6421295) is 4-[3-(1H-imidazol-5-yl)propoxy]benzonitrile.
What is the SMILES notation for 4-[3-(1H-imidazol-5-yl)propoxy]benzonitrile?
The canonical SMILES for 4-[3-(1H-imidazol-5-yl)propoxy]benzonitrile is N#Cc1ccc(OCCCc2cnc[nH]2)cc1.
What is the InChIKey of 4-[3-(1H-imidazol-5-yl)propoxy]benzonitrile?
The InChIKey is XQNBJFUWFIHAMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O/c14-8-11-3-5-13(6-4-11)17-7-1-2-12-9-15-10-16-12/h3-6,9-10H,1-2,7H2,(H,15,16).
What are the key properties of 4-[3-(1H-imidazol-5-yl)propoxy]benzonitrile?
4-[3-(1H-imidazol-5-yl)propoxy]benzonitrile has a molecular weight of 227.27 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1H-imidazol-5-yl)propoxy]benzonitrile is sourced from PubChem (CID 6421295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).