3-(ethylamino)prop-2-enoic acid

C5H9NO2 — CID 87091440

IUPAC3-(ethylamino)prop-2-enoic acid
SMILESCCNC=CC(=O)O
InChIInChI=1S/C5H9NO2/c1-2-6-4-3-5(7)8/h3-4,6H,2H2,1H3,(H,7,8)
InChIKeyLBNIDYNHCRRBFK-UHFFFAOYSA-N
MW115.13 g/mol
LogP0.19
Rot. Bonds3

About 3-(ethylamino)prop-2-enoic acid

3-(ethylamino)prop-2-enoic acid (PubChem CID 87091440) has the molecular formula C5H9NO2 and a molecular weight of 115.13 g/mol. Its IUPAC name is 3-(ethylamino)prop-2-enoic acid.

Molecular Properties

Compound Name3-(ethylamino)prop-2-enoic acid
PubChem CID87091440
Molecular FormulaC5H9NO2
Molecular Weight115.13 g/mol
Exact Mass115.06
IUPAC Name3-(ethylamino)prop-2-enoic acid
SMILESCCNC=CC(=O)O
InChIInChI=1S/C5H9NO2/c1-2-6-4-3-5(7)8/h3-4,6H,2H2,1H3,(H,7,8)
InChIKeyLBNIDYNHCRRBFK-UHFFFAOYSA-N
XLogP0.19
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.13
LogP ≤ 50.19
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 3-(ethylamino)prop-2-enoic acid?
The IUPAC name of 3-(ethylamino)prop-2-enoic acid (CID 87091440) is 3-(ethylamino)prop-2-enoic acid.
What is the SMILES notation for 3-(ethylamino)prop-2-enoic acid?
The canonical SMILES for 3-(ethylamino)prop-2-enoic acid is CCNC=CC(=O)O.
What is the InChIKey of 3-(ethylamino)prop-2-enoic acid?
The InChIKey is LBNIDYNHCRRBFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO2/c1-2-6-4-3-5(7)8/h3-4,6H,2H2,1H3,(H,7,8).
What are the key properties of 3-(ethylamino)prop-2-enoic acid?
3-(ethylamino)prop-2-enoic acid has a molecular weight of 115.13 g/mol, XLogP of 0.19, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethylamino)prop-2-enoic acid is sourced from PubChem (CID 87091440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).