(5-formylfuran-2-yl)-trimethylazanium chloride

C8H12ClNO2 — CID 12938345

IUPAC(5-formylfuran-2-yl)-trimethylazanium chloride
SMILESC[N+](C)(C)c1ccc(C=O)o1.[Cl-]
InChIInChI=1S/C8H12NO2.ClH/c1-9(2,3)8-5-4-7(6-10)11-8;/h4-6H,1-3H3;1H/q+1;/p-1
InChIKeyPEYMQYOSIAFWPD-UHFFFAOYSA-M
MW189.64 g/mol
LogP-1.71
Rot. Bonds2

About (5-formylfuran-2-yl)-trimethylazanium chloride

(5-formylfuran-2-yl)-trimethylazanium chloride (PubChem CID 12938345) has the molecular formula C8H12ClNO2 and a molecular weight of 189.64 g/mol. Its IUPAC name is (5-formylfuran-2-yl)-trimethylazanium chloride.

Molecular Properties

Compound Name(5-formylfuran-2-yl)-trimethylazanium chloride
PubChem CID12938345
Molecular FormulaC8H12ClNO2
Molecular Weight189.64 g/mol
Exact Mass189.06
IUPAC Name(5-formylfuran-2-yl)-trimethylazanium chloride
SMILESC[N+](C)(C)c1ccc(C=O)o1.[Cl-]
InChIInChI=1S/C8H12NO2.ClH/c1-9(2,3)8-5-4-7(6-10)11-8;/h4-6H,1-3H3;1H/q+1;/p-1
InChIKeyPEYMQYOSIAFWPD-UHFFFAOYSA-M
XLogP-1.71
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.64
LogP ≤ 5-1.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-formylfuran-2-yl)-trimethylazanium chloride?
The IUPAC name of (5-formylfuran-2-yl)-trimethylazanium chloride (CID 12938345) is (5-formylfuran-2-yl)-trimethylazanium chloride.
What is the SMILES notation for (5-formylfuran-2-yl)-trimethylazanium chloride?
The canonical SMILES for (5-formylfuran-2-yl)-trimethylazanium chloride is C[N+](C)(C)c1ccc(C=O)o1.[Cl-].
What is the InChIKey of (5-formylfuran-2-yl)-trimethylazanium chloride?
The InChIKey is PEYMQYOSIAFWPD-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H12NO2.ClH/c1-9(2,3)8-5-4-7(6-10)11-8;/h4-6H,1-3H3;1H/q+1;/p-1.
What are the key properties of (5-formylfuran-2-yl)-trimethylazanium chloride?
(5-formylfuran-2-yl)-trimethylazanium chloride has a molecular weight of 189.64 g/mol, XLogP of -1.71, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-formylfuran-2-yl)-trimethylazanium chloride is sourced from PubChem (CID 12938345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).