2-[2-(propoxymethyl)-1H-imidazol-3-ium-3-yl]acetonitrile

C9H14N3O+ — CID 151827202

IUPAC2-[2-(propoxymethyl)-1H-imidazol-3-ium-3-yl]acetonitrile
SMILESCCCOCc1[nH]cc[n+]1CC#N
InChIInChI=1S/C9H13N3O/c1-2-7-13-8-9-11-4-6-12(9)5-3-10/h4,6H,2,5,7-8H2,1H3/p+1
InChIKeySDWMOUQVGNGJGK-UHFFFAOYSA-O
MW180.23 g/mol
LogP0.75
Rot. Bonds5

About 2-[2-(propoxymethyl)-1H-imidazol-3-ium-3-yl]acetonitrile

2-[2-(propoxymethyl)-1H-imidazol-3-ium-3-yl]acetonitrile (PubChem CID 151827202) has the molecular formula C9H14N3O+ and a molecular weight of 180.23 g/mol. Its IUPAC name is 2-[2-(propoxymethyl)-1H-imidazol-3-ium-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[2-(propoxymethyl)-1H-imidazol-3-ium-3-yl]acetonitrile
PubChem CID151827202
Molecular FormulaC9H14N3O+
Molecular Weight180.23 g/mol
Exact Mass180.11
IUPAC Name2-[2-(propoxymethyl)-1H-imidazol-3-ium-3-yl]acetonitrile
SMILESCCCOCc1[nH]cc[n+]1CC#N
InChIInChI=1S/C9H13N3O/c1-2-7-13-8-9-11-4-6-12(9)5-3-10/h4,6H,2,5,7-8H2,1H3/p+1
InChIKeySDWMOUQVGNGJGK-UHFFFAOYSA-O
XLogP0.75
TPSA52.69 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.23
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(propoxymethyl)-1H-imidazol-3-ium-3-yl]acetonitrile?
The IUPAC name of 2-[2-(propoxymethyl)-1H-imidazol-3-ium-3-yl]acetonitrile (CID 151827202) is 2-[2-(propoxymethyl)-1H-imidazol-3-ium-3-yl]acetonitrile.
What is the SMILES notation for 2-[2-(propoxymethyl)-1H-imidazol-3-ium-3-yl]acetonitrile?
The canonical SMILES for 2-[2-(propoxymethyl)-1H-imidazol-3-ium-3-yl]acetonitrile is CCCOCc1[nH]cc[n+]1CC#N.
What is the InChIKey of 2-[2-(propoxymethyl)-1H-imidazol-3-ium-3-yl]acetonitrile?
The InChIKey is SDWMOUQVGNGJGK-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H13N3O/c1-2-7-13-8-9-11-4-6-12(9)5-3-10/h4,6H,2,5,7-8H2,1H3/p+1.
What are the key properties of 2-[2-(propoxymethyl)-1H-imidazol-3-ium-3-yl]acetonitrile?
2-[2-(propoxymethyl)-1H-imidazol-3-ium-3-yl]acetonitrile has a molecular weight of 180.23 g/mol, XLogP of 0.75, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(propoxymethyl)-1H-imidazol-3-ium-3-yl]acetonitrile is sourced from PubChem (CID 151827202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).