methyl 3-(1-methylaziridin-1-ium-1-yl)propanoate iodide

C7H14INO2 — CID 3063131

IUPACmethyl 3-(1-methylaziridin-1-ium-1-yl)propanoate iodide
SMILESCOC(=O)CC[N+]1(C)CC1.[I-]
InChIInChI=1S/C7H14NO2.HI/c1-8(5-6-8)4-3-7(9)10-2;/h3-6H2,1-2H3;1H/q+1;/p-1
InChIKeySOEMZNWLCAVRQX-UHFFFAOYSA-M
MW271.10 g/mol
LogP-2.99
Rot. Bonds3

About methyl 3-(1-methylaziridin-1-ium-1-yl)propanoate iodide

methyl 3-(1-methylaziridin-1-ium-1-yl)propanoate iodide (PubChem CID 3063131) has the molecular formula C7H14INO2 and a molecular weight of 271.10 g/mol. Its IUPAC name is methyl 3-(1-methylaziridin-1-ium-1-yl)propanoate iodide.

Molecular Properties

Compound Namemethyl 3-(1-methylaziridin-1-ium-1-yl)propanoate iodide
PubChem CID3063131
Molecular FormulaC7H14INO2
Molecular Weight271.10 g/mol
Exact Mass271.01
IUPAC Namemethyl 3-(1-methylaziridin-1-ium-1-yl)propanoate iodide
SMILESCOC(=O)CC[N+]1(C)CC1.[I-]
InChIInChI=1S/C7H14NO2.HI/c1-8(5-6-8)4-3-7(9)10-2;/h3-6H2,1-2H3;1H/q+1;/p-1
InChIKeySOEMZNWLCAVRQX-UHFFFAOYSA-M
XLogP-2.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.10
LogP ≤ 5-2.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(1-methylaziridin-1-ium-1-yl)propanoate iodide?
The IUPAC name of methyl 3-(1-methylaziridin-1-ium-1-yl)propanoate iodide (CID 3063131) is methyl 3-(1-methylaziridin-1-ium-1-yl)propanoate iodide.
What is the SMILES notation for methyl 3-(1-methylaziridin-1-ium-1-yl)propanoate iodide?
The canonical SMILES for methyl 3-(1-methylaziridin-1-ium-1-yl)propanoate iodide is COC(=O)CC[N+]1(C)CC1.[I-].
What is the InChIKey of methyl 3-(1-methylaziridin-1-ium-1-yl)propanoate iodide?
The InChIKey is SOEMZNWLCAVRQX-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H14NO2.HI/c1-8(5-6-8)4-3-7(9)10-2;/h3-6H2,1-2H3;1H/q+1;/p-1.
What are the key properties of methyl 3-(1-methylaziridin-1-ium-1-yl)propanoate iodide?
methyl 3-(1-methylaziridin-1-ium-1-yl)propanoate iodide has a molecular weight of 271.10 g/mol, XLogP of -2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1-methylaziridin-1-ium-1-yl)propanoate iodide is sourced from PubChem (CID 3063131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).