cyanomethyl-(hydroxymethyl)-dimethylazanium

C5H11N2O+ — CID 21025002

IUPACcyanomethyl-(hydroxymethyl)-dimethylazanium
SMILESC[N+](C)(CO)CC#N
InChIInChI=1S/C5H11N2O/c1-7(2,5-8)4-3-6/h8H,4-5H2,1-2H3/q+1
InChIKeyFWUGIKDQFSKMJJ-UHFFFAOYSA-N
MW115.16 g/mol
LogP-0.46
Rot. Bonds2

About cyanomethyl-(hydroxymethyl)-dimethylazanium

cyanomethyl-(hydroxymethyl)-dimethylazanium (PubChem CID 21025002) has the molecular formula C5H11N2O+ and a molecular weight of 115.16 g/mol. Its IUPAC name is cyanomethyl-(hydroxymethyl)-dimethylazanium.

Molecular Properties

Compound Namecyanomethyl-(hydroxymethyl)-dimethylazanium
PubChem CID21025002
Molecular FormulaC5H11N2O+
Molecular Weight115.16 g/mol
Exact Mass115.09
IUPAC Namecyanomethyl-(hydroxymethyl)-dimethylazanium
SMILESC[N+](C)(CO)CC#N
InChIInChI=1S/C5H11N2O/c1-7(2,5-8)4-3-6/h8H,4-5H2,1-2H3/q+1
InChIKeyFWUGIKDQFSKMJJ-UHFFFAOYSA-N
XLogP-0.46
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.16
LogP ≤ 5-0.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyanomethyl-(hydroxymethyl)-dimethylazanium?
The IUPAC name of cyanomethyl-(hydroxymethyl)-dimethylazanium (CID 21025002) is cyanomethyl-(hydroxymethyl)-dimethylazanium.
What is the SMILES notation for cyanomethyl-(hydroxymethyl)-dimethylazanium?
The canonical SMILES for cyanomethyl-(hydroxymethyl)-dimethylazanium is C[N+](C)(CO)CC#N.
What is the InChIKey of cyanomethyl-(hydroxymethyl)-dimethylazanium?
The InChIKey is FWUGIKDQFSKMJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11N2O/c1-7(2,5-8)4-3-6/h8H,4-5H2,1-2H3/q+1.
What are the key properties of cyanomethyl-(hydroxymethyl)-dimethylazanium?
cyanomethyl-(hydroxymethyl)-dimethylazanium has a molecular weight of 115.16 g/mol, XLogP of -0.46, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl-(hydroxymethyl)-dimethylazanium is sourced from PubChem (CID 21025002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).