2-[bis(prop-2-enyl)azaniumyl]acetate

C8H13NO2 — CID 42232764

IUPAC2-[bis(prop-2-enyl)azaniumyl]acetate
SMILESC=CC[NH+](CC=C)CC(=O)[O-]
InChIInChI=1S/C8H13NO2/c1-3-5-9(6-4-2)7-8(10)11/h3-4H,1-2,5-7H2,(H,10,11)
InChIKeyCURPNKKOBDCLOS-UHFFFAOYSA-N
MW155.20 g/mol
LogP-2.01
Rot. Bonds6

About 2-[bis(prop-2-enyl)azaniumyl]acetate

2-[bis(prop-2-enyl)azaniumyl]acetate (PubChem CID 42232764) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is 2-[bis(prop-2-enyl)azaniumyl]acetate.

Molecular Properties

Compound Name2-[bis(prop-2-enyl)azaniumyl]acetate
PubChem CID42232764
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC Name2-[bis(prop-2-enyl)azaniumyl]acetate
SMILESC=CC[NH+](CC=C)CC(=O)[O-]
InChIInChI=1S/C8H13NO2/c1-3-5-9(6-4-2)7-8(10)11/h3-4H,1-2,5-7H2,(H,10,11)
InChIKeyCURPNKKOBDCLOS-UHFFFAOYSA-N
XLogP-2.01
TPSA44.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 5-2.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[bis(prop-2-enyl)azaniumyl]acetate?
The IUPAC name of 2-[bis(prop-2-enyl)azaniumyl]acetate (CID 42232764) is 2-[bis(prop-2-enyl)azaniumyl]acetate.
What is the SMILES notation for 2-[bis(prop-2-enyl)azaniumyl]acetate?
The canonical SMILES for 2-[bis(prop-2-enyl)azaniumyl]acetate is C=CC[NH+](CC=C)CC(=O)[O-].
What is the InChIKey of 2-[bis(prop-2-enyl)azaniumyl]acetate?
The InChIKey is CURPNKKOBDCLOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2/c1-3-5-9(6-4-2)7-8(10)11/h3-4H,1-2,5-7H2,(H,10,11).
What are the key properties of 2-[bis(prop-2-enyl)azaniumyl]acetate?
2-[bis(prop-2-enyl)azaniumyl]acetate has a molecular weight of 155.20 g/mol, XLogP of -2.01, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(prop-2-enyl)azaniumyl]acetate is sourced from PubChem (CID 42232764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).