3-(prop-2-enylazaniumyl)propanoate

C6H11NO2 — CID 28830339

IUPAC3-(prop-2-enylazaniumyl)propanoate
SMILESC=CC[NH2+]CCC(=O)[O-]
InChIInChI=1S/C6H11NO2/c1-2-4-7-5-3-6(8)9/h2,7H,1,3-5H2,(H,8,9)
InChIKeyNAANFCPBPVLOSQ-UHFFFAOYSA-N
MW129.16 g/mol
LogP-2.12
Rot. Bonds5

About 3-(prop-2-enylazaniumyl)propanoate

3-(prop-2-enylazaniumyl)propanoate (PubChem CID 28830339) has the molecular formula C6H11NO2 and a molecular weight of 129.16 g/mol. Its IUPAC name is 3-(prop-2-enylazaniumyl)propanoate.

Molecular Properties

Compound Name3-(prop-2-enylazaniumyl)propanoate
PubChem CID28830339
Molecular FormulaC6H11NO2
Molecular Weight129.16 g/mol
Exact Mass129.08
IUPAC Name3-(prop-2-enylazaniumyl)propanoate
SMILESC=CC[NH2+]CCC(=O)[O-]
InChIInChI=1S/C6H11NO2/c1-2-4-7-5-3-6(8)9/h2,7H,1,3-5H2,(H,8,9)
InChIKeyNAANFCPBPVLOSQ-UHFFFAOYSA-N
XLogP-2.12
TPSA56.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.16
LogP ≤ 5-2.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(prop-2-enylazaniumyl)propanoate?
The IUPAC name of 3-(prop-2-enylazaniumyl)propanoate (CID 28830339) is 3-(prop-2-enylazaniumyl)propanoate.
What is the SMILES notation for 3-(prop-2-enylazaniumyl)propanoate?
The canonical SMILES for 3-(prop-2-enylazaniumyl)propanoate is C=CC[NH2+]CCC(=O)[O-].
What is the InChIKey of 3-(prop-2-enylazaniumyl)propanoate?
The InChIKey is NAANFCPBPVLOSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO2/c1-2-4-7-5-3-6(8)9/h2,7H,1,3-5H2,(H,8,9).
What are the key properties of 3-(prop-2-enylazaniumyl)propanoate?
3-(prop-2-enylazaniumyl)propanoate has a molecular weight of 129.16 g/mol, XLogP of -2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(prop-2-enylazaniumyl)propanoate is sourced from PubChem (CID 28830339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).