4-[5-(hydroxymethyl)-3-methyl-2H-imidazol-1-yl]butanenitrile

C9H15N3O — CID 57225883

IUPAC4-[5-(hydroxymethyl)-3-methyl-2H-imidazol-1-yl]butanenitrile
SMILESCN1C=C(CO)N(CCCC#N)C1
InChIInChI=1S/C9H15N3O/c1-11-6-9(7-13)12(8-11)5-3-2-4-10/h6,13H,2-3,5,7-8H2,1H3
InChIKeyPMYLUBLXZLSIBP-UHFFFAOYSA-N
MW181.24 g/mol
LogP0.33
Rot. Bonds4

About 4-[5-(hydroxymethyl)-3-methyl-2H-imidazol-1-yl]butanenitrile

4-[5-(hydroxymethyl)-3-methyl-2H-imidazol-1-yl]butanenitrile (PubChem CID 57225883) has the molecular formula C9H15N3O and a molecular weight of 181.24 g/mol. Its IUPAC name is 4-[5-(hydroxymethyl)-3-methyl-2H-imidazol-1-yl]butanenitrile.

Molecular Properties

Compound Name4-[5-(hydroxymethyl)-3-methyl-2H-imidazol-1-yl]butanenitrile
PubChem CID57225883
Molecular FormulaC9H15N3O
Molecular Weight181.24 g/mol
Exact Mass181.12
IUPAC Name4-[5-(hydroxymethyl)-3-methyl-2H-imidazol-1-yl]butanenitrile
SMILESCN1C=C(CO)N(CCCC#N)C1
InChIInChI=1S/C9H15N3O/c1-11-6-9(7-13)12(8-11)5-3-2-4-10/h6,13H,2-3,5,7-8H2,1H3
InChIKeyPMYLUBLXZLSIBP-UHFFFAOYSA-N
XLogP0.33
TPSA50.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.24
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1,2,3-trimethyl-2H-imidazol-4-yl)methanol
CID 67521278
4-[5-(hydroxymethyl)-3-methyl-2H-imidazol-1-yl]butanenitrile;hydrobromide
CID 173362252

Frequently Asked Questions

What is the IUPAC name of 4-[5-(hydroxymethyl)-3-methyl-2H-imidazol-1-yl]butanenitrile?
The IUPAC name of 4-[5-(hydroxymethyl)-3-methyl-2H-imidazol-1-yl]butanenitrile (CID 57225883) is 4-[5-(hydroxymethyl)-3-methyl-2H-imidazol-1-yl]butanenitrile.
What is the SMILES notation for 4-[5-(hydroxymethyl)-3-methyl-2H-imidazol-1-yl]butanenitrile?
The canonical SMILES for 4-[5-(hydroxymethyl)-3-methyl-2H-imidazol-1-yl]butanenitrile is CN1C=C(CO)N(CCCC#N)C1.
What is the InChIKey of 4-[5-(hydroxymethyl)-3-methyl-2H-imidazol-1-yl]butanenitrile?
The InChIKey is PMYLUBLXZLSIBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O/c1-11-6-9(7-13)12(8-11)5-3-2-4-10/h6,13H,2-3,5,7-8H2,1H3.
What are the key properties of 4-[5-(hydroxymethyl)-3-methyl-2H-imidazol-1-yl]butanenitrile?
4-[5-(hydroxymethyl)-3-methyl-2H-imidazol-1-yl]butanenitrile has a molecular weight of 181.24 g/mol, XLogP of 0.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(hydroxymethyl)-3-methyl-2H-imidazol-1-yl]butanenitrile is sourced from PubChem (CID 57225883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).