1,1-bis(prop-2-enyl)azetidin-1-ium chloride

C9H16ClN — CID 22414087

IUPAC1,1-bis(prop-2-enyl)azetidin-1-ium chloride
SMILESC=CC[N+]1(CC=C)CCC1.[Cl-]
InChIInChI=1S/C9H16N.ClH/c1-3-6-10(7-4-2)8-5-9-10;/h3-4H,1-2,5-9H2;1H/q+1;/p-1
InChIKeyWJGNUAUAOKNYRS-UHFFFAOYSA-M
MW173.69 g/mol
LogP-1.42
Rot. Bonds4

About 1,1-bis(prop-2-enyl)azetidin-1-ium chloride

1,1-bis(prop-2-enyl)azetidin-1-ium chloride (PubChem CID 22414087) has the molecular formula C9H16ClN and a molecular weight of 173.69 g/mol. Its IUPAC name is 1,1-bis(prop-2-enyl)azetidin-1-ium chloride.

Molecular Properties

Compound Name1,1-bis(prop-2-enyl)azetidin-1-ium chloride
PubChem CID22414087
Molecular FormulaC9H16ClN
Molecular Weight173.69 g/mol
Exact Mass173.10
IUPAC Name1,1-bis(prop-2-enyl)azetidin-1-ium chloride
SMILESC=CC[N+]1(CC=C)CCC1.[Cl-]
InChIInChI=1S/C9H16N.ClH/c1-3-6-10(7-4-2)8-5-9-10;/h3-4H,1-2,5-9H2;1H/q+1;/p-1
InChIKeyWJGNUAUAOKNYRS-UHFFFAOYSA-M
XLogP-1.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.69
LogP ≤ 5-1.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1-bis(prop-2-enyl)azetidin-1-ium chloride?
The IUPAC name of 1,1-bis(prop-2-enyl)azetidin-1-ium chloride (CID 22414087) is 1,1-bis(prop-2-enyl)azetidin-1-ium chloride.
What is the SMILES notation for 1,1-bis(prop-2-enyl)azetidin-1-ium chloride?
The canonical SMILES for 1,1-bis(prop-2-enyl)azetidin-1-ium chloride is C=CC[N+]1(CC=C)CCC1.[Cl-].
What is the InChIKey of 1,1-bis(prop-2-enyl)azetidin-1-ium chloride?
The InChIKey is WJGNUAUAOKNYRS-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H16N.ClH/c1-3-6-10(7-4-2)8-5-9-10;/h3-4H,1-2,5-9H2;1H/q+1;/p-1.
What are the key properties of 1,1-bis(prop-2-enyl)azetidin-1-ium chloride?
1,1-bis(prop-2-enyl)azetidin-1-ium chloride has a molecular weight of 173.69 g/mol, XLogP of -1.42, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(prop-2-enyl)azetidin-1-ium chloride is sourced from PubChem (CID 22414087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).