(1-prop-2-enylaziridin-2-yl) prop-2-enoate

C8H11NO2 — CID 88829994

IUPAC(1-prop-2-enylaziridin-2-yl) prop-2-enoate
SMILESC=CCN1CC1OC(=O)C=C
InChIInChI=1S/C8H11NO2/c1-3-5-9-6-7(9)11-8(10)4-2/h3-4,7H,1-2,5-6H2
InChIKeyRDSMZFDUAXAUCW-UHFFFAOYSA-N
MW153.18 g/mol
LogP0.54
Rot. Bonds4

About (1-prop-2-enylaziridin-2-yl) prop-2-enoate

(1-prop-2-enylaziridin-2-yl) prop-2-enoate (PubChem CID 88829994) has the molecular formula C8H11NO2 and a molecular weight of 153.18 g/mol. Its IUPAC name is (1-prop-2-enylaziridin-2-yl) prop-2-enoate.

Molecular Properties

Compound Name(1-prop-2-enylaziridin-2-yl) prop-2-enoate
PubChem CID88829994
Molecular FormulaC8H11NO2
Molecular Weight153.18 g/mol
Exact Mass153.08
IUPAC Name(1-prop-2-enylaziridin-2-yl) prop-2-enoate
SMILESC=CCN1CC1OC(=O)C=C
InChIInChI=1S/C8H11NO2/c1-3-5-9-6-7(9)11-8(10)4-2/h3-4,7H,1-2,5-6H2
InChIKeyRDSMZFDUAXAUCW-UHFFFAOYSA-N
XLogP0.54
TPSA29.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.18
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

CID 159294157
CID 159294157
1-prop-2-enylaziridine-2-carbohydrazide
CID 12503641
2-(2-ethylaziridin-1-yl)ethyl prop-2-enoate
CID 21325303
2-prop-2-enyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102895082
2-(1-prop-2-enylpyrrolidin-2-yl)acetic acid
CID 61371898
2-oxo-2-(4-prop-2-enoyloxycyclohexyl)oxyethanesulfonic acid
CID 166816239
[4-(hydroxymethyl)cyclohexyl] prop-2-enoate
CID 135259704
formamide;(1-non-8-enoylazetidin-3-yl) prop-2-enoate
CID 143081134
11-tricyclo[6.2.1.02,7]undecanyl prop-2-enoate
CID 89290617
(5,7-dimethyl-1,4-dithiepan-2-yl) prop-2-enoate
CID 58105802
[(2R,3S)-5-oxo-1,2-bis(prop-2-enyl)pyrrolidin-3-yl] acetate
CID 101115559
(2,6-dimethylcyclohexyl) prop-2-enoate
CID 67392274

Frequently Asked Questions

What is the IUPAC name of (1-prop-2-enylaziridin-2-yl) prop-2-enoate?
The IUPAC name of (1-prop-2-enylaziridin-2-yl) prop-2-enoate (CID 88829994) is (1-prop-2-enylaziridin-2-yl) prop-2-enoate.
What is the SMILES notation for (1-prop-2-enylaziridin-2-yl) prop-2-enoate?
The canonical SMILES for (1-prop-2-enylaziridin-2-yl) prop-2-enoate is C=CCN1CC1OC(=O)C=C.
What is the InChIKey of (1-prop-2-enylaziridin-2-yl) prop-2-enoate?
The InChIKey is RDSMZFDUAXAUCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2/c1-3-5-9-6-7(9)11-8(10)4-2/h3-4,7H,1-2,5-6H2.
What are the key properties of (1-prop-2-enylaziridin-2-yl) prop-2-enoate?
(1-prop-2-enylaziridin-2-yl) prop-2-enoate has a molecular weight of 153.18 g/mol, XLogP of 0.54, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-prop-2-enylaziridin-2-yl) prop-2-enoate is sourced from PubChem (CID 88829994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).