4-(3-hydroxy-1-imidazol-1-ylpropyl)benzonitrile

C13H13N3O — CID 18779690

IUPAC4-(3-hydroxy-1-imidazol-1-ylpropyl)benzonitrile
SMILESN#Cc1ccc(C(CCO)n2ccnc2)cc1
InChIInChI=1S/C13H13N3O/c14-9-11-1-3-12(4-2-11)13(5-8-17)16-7-6-15-10-16/h1-4,6-7,10,13,17H,5,8H2
InChIKeyXHPQVBXZNHYMTB-UHFFFAOYSA-N
MW227.27 g/mol
LogP1.73
Rot. Bonds4

About 4-(3-hydroxy-1-imidazol-1-ylpropyl)benzonitrile

4-(3-hydroxy-1-imidazol-1-ylpropyl)benzonitrile (PubChem CID 18779690) has the molecular formula C13H13N3O and a molecular weight of 227.27 g/mol. Its IUPAC name is 4-(3-hydroxy-1-imidazol-1-ylpropyl)benzonitrile.

Molecular Properties

Compound Name4-(3-hydroxy-1-imidazol-1-ylpropyl)benzonitrile
PubChem CID18779690
Molecular FormulaC13H13N3O
Molecular Weight227.27 g/mol
Exact Mass227.11
IUPAC Name4-(3-hydroxy-1-imidazol-1-ylpropyl)benzonitrile
SMILESN#Cc1ccc(C(CCO)n2ccnc2)cc1
InChIInChI=1S/C13H13N3O/c14-9-11-1-3-12(4-2-11)13(5-8-17)16-7-6-15-10-16/h1-4,6-7,10,13,17H,5,8H2
InChIKeyXHPQVBXZNHYMTB-UHFFFAOYSA-N
XLogP1.73
TPSA61.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.27
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxy-1-imidazol-1-ylpropyl)benzonitrile?
The IUPAC name of 4-(3-hydroxy-1-imidazol-1-ylpropyl)benzonitrile (CID 18779690) is 4-(3-hydroxy-1-imidazol-1-ylpropyl)benzonitrile.
What is the SMILES notation for 4-(3-hydroxy-1-imidazol-1-ylpropyl)benzonitrile?
The canonical SMILES for 4-(3-hydroxy-1-imidazol-1-ylpropyl)benzonitrile is N#Cc1ccc(C(CCO)n2ccnc2)cc1.
What is the InChIKey of 4-(3-hydroxy-1-imidazol-1-ylpropyl)benzonitrile?
The InChIKey is XHPQVBXZNHYMTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O/c14-9-11-1-3-12(4-2-11)13(5-8-17)16-7-6-15-10-16/h1-4,6-7,10,13,17H,5,8H2.
What are the key properties of 4-(3-hydroxy-1-imidazol-1-ylpropyl)benzonitrile?
4-(3-hydroxy-1-imidazol-1-ylpropyl)benzonitrile has a molecular weight of 227.27 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxy-1-imidazol-1-ylpropyl)benzonitrile is sourced from PubChem (CID 18779690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).