aziridin-1-ylmethyl prop-2-enoate;prop-2-enoic acid

C9H13NO4 — CID 164900793

IUPACaziridin-1-ylmethyl prop-2-enoate;prop-2-enoic acid
SMILESC=CC(=O)O.C=CC(=O)OCN1CC1
InChIInChI=1S/C6H9NO2.C3H4O2/c1-2-6(8)9-5-7-3-4-7;1-2-3(4)5/h2H,1,3-5H2;2H,1H2,(H,4,5)
InChIKeyPGIBAKARAIBPSL-UHFFFAOYSA-N
MW199.21 g/mol
LogP0.25
Rot. Bonds4

About aziridin-1-ylmethyl prop-2-enoate;prop-2-enoic acid

aziridin-1-ylmethyl prop-2-enoate;prop-2-enoic acid (PubChem CID 164900793) has the molecular formula C9H13NO4 and a molecular weight of 199.21 g/mol. Its IUPAC name is aziridin-1-ylmethyl prop-2-enoate;prop-2-enoic acid.

Molecular Properties

Compound Nameaziridin-1-ylmethyl prop-2-enoate;prop-2-enoic acid
PubChem CID164900793
Molecular FormulaC9H13NO4
Molecular Weight199.21 g/mol
Exact Mass199.08
IUPAC Nameaziridin-1-ylmethyl prop-2-enoate;prop-2-enoic acid
SMILESC=CC(=O)O.C=CC(=O)OCN1CC1
InChIInChI=1S/C6H9NO2.C3H4O2/c1-2-6(8)9-5-7-3-4-7;1-2-3(4)5/h2H,1,3-5H2;2H,1H2,(H,4,5)
InChIKeyPGIBAKARAIBPSL-UHFFFAOYSA-N
XLogP0.25
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-prop-2-enoylpiperazin-1-yl)ethyl prop-2-enoate
CID 18934215
2-prop-2-enoyloxyethyl prop-2-enoate;zinc
CID 88622091
8-prop-2-enoyloxyoctyl 3-[4-[3-oxo-3-(8-prop-2-enoyloxyoctoxy)propyl]piperazin-1-yl]propanoate
CID 102107249
4-(morpholin-4-ylmethoxy)-4-oxobut-2-enoic acid
CID 123954244
2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl prop-2-enoate
CID 58283249
(4-ethenylpiperidin-1-yl)methyl acetate
CID 54261484
8-prop-2-enoyloxyoctyl prop-2-enoate
CID 12934232
azane;3-prop-2-enoyloxypropyl prop-2-enoate
CID 162679005
4-prop-2-enoyloxybutyl prop-2-enoate;6-prop-2-enoyloxyhexyl prop-2-enoate
CID 158256375
2-hydroxy-3-prop-2-enoyloxypropanoic acid
CID 118523879
hydrazine;bis(prop-2-enoic acid)
CID 160974981
prop-2-eneperoxoic acid;prop-2-enoic acid
CID 18459501

Frequently Asked Questions

What is the IUPAC name of aziridin-1-ylmethyl prop-2-enoate;prop-2-enoic acid?
The IUPAC name of aziridin-1-ylmethyl prop-2-enoate;prop-2-enoic acid (CID 164900793) is aziridin-1-ylmethyl prop-2-enoate;prop-2-enoic acid.
What is the SMILES notation for aziridin-1-ylmethyl prop-2-enoate;prop-2-enoic acid?
The canonical SMILES for aziridin-1-ylmethyl prop-2-enoate;prop-2-enoic acid is C=CC(=O)O.C=CC(=O)OCN1CC1.
What is the InChIKey of aziridin-1-ylmethyl prop-2-enoate;prop-2-enoic acid?
The InChIKey is PGIBAKARAIBPSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO2.C3H4O2/c1-2-6(8)9-5-7-3-4-7;1-2-3(4)5/h2H,1,3-5H2;2H,1H2,(H,4,5).
What are the key properties of aziridin-1-ylmethyl prop-2-enoate;prop-2-enoic acid?
aziridin-1-ylmethyl prop-2-enoate;prop-2-enoic acid has a molecular weight of 199.21 g/mol, XLogP of 0.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for aziridin-1-ylmethyl prop-2-enoate;prop-2-enoic acid is sourced from PubChem (CID 164900793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).