3-[(5-methyl-1H-imidazol-4-yl)methoxy]propanenitrile

C8H11N3O — CID 20505223

IUPAC3-[(5-methyl-1H-imidazol-4-yl)methoxy]propanenitrile
SMILESCc1[nH]cnc1COCCC#N
InChIInChI=1S/C8H11N3O/c1-7-8(11-6-10-7)5-12-4-2-3-9/h6H,2,4-5H2,1H3,(H,10,11)
InChIKeyHPZOBJFDQQQVIH-UHFFFAOYSA-N
MW165.20 g/mol
LogP1.15
Rot. Bonds4

About 3-[(5-methyl-1H-imidazol-4-yl)methoxy]propanenitrile

3-[(5-methyl-1H-imidazol-4-yl)methoxy]propanenitrile (PubChem CID 20505223) has the molecular formula C8H11N3O and a molecular weight of 165.20 g/mol. Its IUPAC name is 3-[(5-methyl-1H-imidazol-4-yl)methoxy]propanenitrile.

Molecular Properties

Compound Name3-[(5-methyl-1H-imidazol-4-yl)methoxy]propanenitrile
PubChem CID20505223
Molecular FormulaC8H11N3O
Molecular Weight165.20 g/mol
Exact Mass165.09
IUPAC Name3-[(5-methyl-1H-imidazol-4-yl)methoxy]propanenitrile
SMILESCc1[nH]cnc1COCCC#N
InChIInChI=1S/C8H11N3O/c1-7-8(11-6-10-7)5-12-4-2-3-9/h6H,2,4-5H2,1H3,(H,10,11)
InChIKeyHPZOBJFDQQQVIH-UHFFFAOYSA-N
XLogP1.15
TPSA61.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.20
LogP ≤ 51.15
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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Frequently Asked Questions

What is the IUPAC name of 3-[(5-methyl-1H-imidazol-4-yl)methoxy]propanenitrile?
The IUPAC name of 3-[(5-methyl-1H-imidazol-4-yl)methoxy]propanenitrile (CID 20505223) is 3-[(5-methyl-1H-imidazol-4-yl)methoxy]propanenitrile.
What is the SMILES notation for 3-[(5-methyl-1H-imidazol-4-yl)methoxy]propanenitrile?
The canonical SMILES for 3-[(5-methyl-1H-imidazol-4-yl)methoxy]propanenitrile is Cc1[nH]cnc1COCCC#N.
What is the InChIKey of 3-[(5-methyl-1H-imidazol-4-yl)methoxy]propanenitrile?
The InChIKey is HPZOBJFDQQQVIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O/c1-7-8(11-6-10-7)5-12-4-2-3-9/h6H,2,4-5H2,1H3,(H,10,11).
What are the key properties of 3-[(5-methyl-1H-imidazol-4-yl)methoxy]propanenitrile?
3-[(5-methyl-1H-imidazol-4-yl)methoxy]propanenitrile has a molecular weight of 165.20 g/mol, XLogP of 1.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-methyl-1H-imidazol-4-yl)methoxy]propanenitrile is sourced from PubChem (CID 20505223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).