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

C9H16BrN3O — CID 173362252

IUPAC4-[5-(hydroxymethyl)-3-methyl-2H-imidazol-1-yl]butanenitrile;hydrobromide
SMILESBr.CN1C=C(CO)N(CCCC#N)C1
InChIInChI=1S/C9H15N3O.BrH/c1-11-6-9(7-13)12(8-11)5-3-2-4-10;/h6,13H,2-3,5,7-8H2,1H3;1H
InChIKeyCUPOJMLIRWFXGK-UHFFFAOYSA-N
MW262.15 g/mol
LogP0.91
Rot. Bonds4

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

4-[5-(hydroxymethyl)-3-methyl-2H-imidazol-1-yl]butanenitrile;hydrobromide (PubChem CID 173362252) has the molecular formula C9H16BrN3O and a molecular weight of 262.15 g/mol. Its IUPAC name is 4-[5-(hydroxymethyl)-3-methyl-2H-imidazol-1-yl]butanenitrile;hydrobromide.

Molecular Properties

Compound Name4-[5-(hydroxymethyl)-3-methyl-2H-imidazol-1-yl]butanenitrile;hydrobromide
PubChem CID173362252
Molecular FormulaC9H16BrN3O
Molecular Weight262.15 g/mol
Exact Mass261.05
IUPAC Name4-[5-(hydroxymethyl)-3-methyl-2H-imidazol-1-yl]butanenitrile;hydrobromide
SMILESBr.CN1C=C(CO)N(CCCC#N)C1
InChIInChI=1S/C9H15N3O.BrH/c1-11-6-9(7-13)12(8-11)5-3-2-4-10;/h6,13H,2-3,5,7-8H2,1H3;1H
InChIKeyCUPOJMLIRWFXGK-UHFFFAOYSA-N
XLogP0.91
TPSA50.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.15
LogP ≤ 50.91
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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Frequently Asked Questions

What is the IUPAC name of 4-[5-(hydroxymethyl)-3-methyl-2H-imidazol-1-yl]butanenitrile;hydrobromide?
The IUPAC name of 4-[5-(hydroxymethyl)-3-methyl-2H-imidazol-1-yl]butanenitrile;hydrobromide (CID 173362252) is 4-[5-(hydroxymethyl)-3-methyl-2H-imidazol-1-yl]butanenitrile;hydrobromide.
What is the SMILES notation for 4-[5-(hydroxymethyl)-3-methyl-2H-imidazol-1-yl]butanenitrile;hydrobromide?
The canonical SMILES for 4-[5-(hydroxymethyl)-3-methyl-2H-imidazol-1-yl]butanenitrile;hydrobromide is Br.CN1C=C(CO)N(CCCC#N)C1.
What is the InChIKey of 4-[5-(hydroxymethyl)-3-methyl-2H-imidazol-1-yl]butanenitrile;hydrobromide?
The InChIKey is CUPOJMLIRWFXGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O.BrH/c1-11-6-9(7-13)12(8-11)5-3-2-4-10;/h6,13H,2-3,5,7-8H2,1H3;1H.
What are the key properties of 4-[5-(hydroxymethyl)-3-methyl-2H-imidazol-1-yl]butanenitrile;hydrobromide?
4-[5-(hydroxymethyl)-3-methyl-2H-imidazol-1-yl]butanenitrile;hydrobromide has a molecular weight of 262.15 g/mol, XLogP of 0.91, 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;hydrobromide is sourced from PubChem (CID 173362252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).