3-chlorobuta-1,3-dien-2-yl-ethyl-oxoazanium

C6H9ClNO+ — CID 123356120

IUPAC3-chlorobuta-1,3-dien-2-yl-ethyl-oxoazanium
SMILESC=C(Cl)C(=C)[N+](=O)CC
InChIInChI=1S/C6H9ClNO/c1-4-8(9)6(3)5(2)7/h2-4H2,1H3/q+1
InChIKeyMYQXTLGETHVLNJ-UHFFFAOYSA-N
MW146.60 g/mol
LogP2.05
Rot. Bonds3

About 3-chlorobuta-1,3-dien-2-yl-ethyl-oxoazanium

3-chlorobuta-1,3-dien-2-yl-ethyl-oxoazanium (PubChem CID 123356120) has the molecular formula C6H9ClNO+ and a molecular weight of 146.60 g/mol. Its IUPAC name is 3-chlorobuta-1,3-dien-2-yl-ethyl-oxoazanium.

Molecular Properties

Compound Name3-chlorobuta-1,3-dien-2-yl-ethyl-oxoazanium
PubChem CID123356120
Molecular FormulaC6H9ClNO+
Molecular Weight146.60 g/mol
Exact Mass146.04
IUPAC Name3-chlorobuta-1,3-dien-2-yl-ethyl-oxoazanium
SMILESC=C(Cl)C(=C)[N+](=O)CC
InChIInChI=1S/C6H9ClNO/c1-4-8(9)6(3)5(2)7/h2-4H2,1H3/q+1
InChIKeyMYQXTLGETHVLNJ-UHFFFAOYSA-N
XLogP2.05
TPSA20.08 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.60
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chlorobuta-1,3-dien-2-yl-ethyl-oxoazanium?
The IUPAC name of 3-chlorobuta-1,3-dien-2-yl-ethyl-oxoazanium (CID 123356120) is 3-chlorobuta-1,3-dien-2-yl-ethyl-oxoazanium.
What is the SMILES notation for 3-chlorobuta-1,3-dien-2-yl-ethyl-oxoazanium?
The canonical SMILES for 3-chlorobuta-1,3-dien-2-yl-ethyl-oxoazanium is C=C(Cl)C(=C)[N+](=O)CC.
What is the InChIKey of 3-chlorobuta-1,3-dien-2-yl-ethyl-oxoazanium?
The InChIKey is MYQXTLGETHVLNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9ClNO/c1-4-8(9)6(3)5(2)7/h2-4H2,1H3/q+1.
What are the key properties of 3-chlorobuta-1,3-dien-2-yl-ethyl-oxoazanium?
3-chlorobuta-1,3-dien-2-yl-ethyl-oxoazanium has a molecular weight of 146.60 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chlorobuta-1,3-dien-2-yl-ethyl-oxoazanium is sourced from PubChem (CID 123356120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).