2-chloro-4-ethylazete

C5H6ClN — CID 70522004

IUPAC2-chloro-4-ethylazete
SMILESCCC1=NC(Cl)=C1
InChIInChI=1S/C5H6ClN/c1-2-4-3-5(6)7-4/h3H,2H2,1H3
InChIKeyXFHQMCONXBYNMU-UHFFFAOYSA-N
MW115.56 g/mol
LogP1.93
Rot. Bonds1

About 2-chloro-4-ethylazete

2-chloro-4-ethylazete (PubChem CID 70522004) has the molecular formula C5H6ClN and a molecular weight of 115.56 g/mol. Its IUPAC name is 2-chloro-4-ethylazete.

Molecular Properties

Compound Name2-chloro-4-ethylazete
PubChem CID70522004
Molecular FormulaC5H6ClN
Molecular Weight115.56 g/mol
Exact Mass115.02
IUPAC Name2-chloro-4-ethylazete
SMILESCCC1=NC(Cl)=C1
InChIInChI=1S/C5H6ClN/c1-2-4-3-5(6)7-4/h3H,2H2,1H3
InChIKeyXFHQMCONXBYNMU-UHFFFAOYSA-N
XLogP1.93
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.56
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-ethylazete?
The IUPAC name of 2-chloro-4-ethylazete (CID 70522004) is 2-chloro-4-ethylazete.
What is the SMILES notation for 2-chloro-4-ethylazete?
The canonical SMILES for 2-chloro-4-ethylazete is CCC1=NC(Cl)=C1.
What is the InChIKey of 2-chloro-4-ethylazete?
The InChIKey is XFHQMCONXBYNMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6ClN/c1-2-4-3-5(6)7-4/h3H,2H2,1H3.
What are the key properties of 2-chloro-4-ethylazete?
2-chloro-4-ethylazete has a molecular weight of 115.56 g/mol, XLogP of 1.93, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-ethylazete is sourced from PubChem (CID 70522004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).