ethenamine;prop-2-enoic acid

C5H9NO2 — CID 18702490

IUPACethenamine;prop-2-enoic acid
SMILESC=CC(=O)O.C=CN
InChIInChI=1S/C3H4O2.C2H5N/c1-2-3(4)5;1-2-3/h2H,1H2,(H,4,5);2H,1,3H2
InChIKeyHOJZQPTWYYJWTL-UHFFFAOYSA-N
MW115.13 g/mol
LogP0.35
Rot. Bonds1

About ethenamine;prop-2-enoic acid

ethenamine;prop-2-enoic acid (PubChem CID 18702490) has the molecular formula C5H9NO2 and a molecular weight of 115.13 g/mol. Its IUPAC name is ethenamine;prop-2-enoic acid.

Molecular Properties

Compound Nameethenamine;prop-2-enoic acid
PubChem CID18702490
Molecular FormulaC5H9NO2
Molecular Weight115.13 g/mol
Exact Mass115.06
IUPAC Nameethenamine;prop-2-enoic acid
SMILESC=CC(=O)O.C=CN
InChIInChI=1S/C3H4O2.C2H5N/c1-2-3(4)5;1-2-3/h2H,1H2,(H,4,5);2H,1,3H2
InChIKeyHOJZQPTWYYJWTL-UHFFFAOYSA-N
XLogP0.35
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.13
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethenamine;prop-2-enoic acid?
The IUPAC name of ethenamine;prop-2-enoic acid (CID 18702490) is ethenamine;prop-2-enoic acid.
What is the SMILES notation for ethenamine;prop-2-enoic acid?
The canonical SMILES for ethenamine;prop-2-enoic acid is C=CC(=O)O.C=CN.
What is the InChIKey of ethenamine;prop-2-enoic acid?
The InChIKey is HOJZQPTWYYJWTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4O2.C2H5N/c1-2-3(4)5;1-2-3/h2H,1H2,(H,4,5);2H,1,3H2.
What are the key properties of ethenamine;prop-2-enoic acid?
ethenamine;prop-2-enoic acid has a molecular weight of 115.13 g/mol, XLogP of 0.35, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethenamine;prop-2-enoic acid is sourced from PubChem (CID 18702490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).