(E)-3-amino-2-(2,3-dihydropyridin-3-yl)prop-2-enal

C8H10N2O — CID 89291492

IUPAC(E)-3-amino-2-(2,3-dihydropyridin-3-yl)prop-2-enal
SMILESN/C=C(/C=O)C1C=CC=NC1
InChIInChI=1S/C8H10N2O/c9-4-8(6-11)7-2-1-3-10-5-7/h1-4,6-7H,5,9H2/b8-4-
InChIKeyVGEWHNBBQRWLHF-YWEYNIOJSA-N
MW150.18 g/mol
LogP0.28
Rot. Bonds2

About (E)-3-amino-2-(2,3-dihydropyridin-3-yl)prop-2-enal

(E)-3-amino-2-(2,3-dihydropyridin-3-yl)prop-2-enal (PubChem CID 89291492) has the molecular formula C8H10N2O and a molecular weight of 150.18 g/mol. Its IUPAC name is (E)-3-amino-2-(2,3-dihydropyridin-3-yl)prop-2-enal.

Molecular Properties

Compound Name(E)-3-amino-2-(2,3-dihydropyridin-3-yl)prop-2-enal
PubChem CID89291492
Molecular FormulaC8H10N2O
Molecular Weight150.18 g/mol
Exact Mass150.08
IUPAC Name(E)-3-amino-2-(2,3-dihydropyridin-3-yl)prop-2-enal
SMILESN/C=C(/C=O)C1C=CC=NC1
InChIInChI=1S/C8H10N2O/c9-4-8(6-11)7-2-1-3-10-5-7/h1-4,6-7H,5,9H2/b8-4-
InChIKeyVGEWHNBBQRWLHF-YWEYNIOJSA-N
XLogP0.28
TPSA55.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.18
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-amino-2-(2,3-dihydropyridin-3-yl)prop-2-enal?
The IUPAC name of (E)-3-amino-2-(2,3-dihydropyridin-3-yl)prop-2-enal (CID 89291492) is (E)-3-amino-2-(2,3-dihydropyridin-3-yl)prop-2-enal.
What is the SMILES notation for (E)-3-amino-2-(2,3-dihydropyridin-3-yl)prop-2-enal?
The canonical SMILES for (E)-3-amino-2-(2,3-dihydropyridin-3-yl)prop-2-enal is N/C=C(/C=O)C1C=CC=NC1.
What is the InChIKey of (E)-3-amino-2-(2,3-dihydropyridin-3-yl)prop-2-enal?
The InChIKey is VGEWHNBBQRWLHF-YWEYNIOJSA-N. The full InChI is InChI=1S/C8H10N2O/c9-4-8(6-11)7-2-1-3-10-5-7/h1-4,6-7H,5,9H2/b8-4-.
What are the key properties of (E)-3-amino-2-(2,3-dihydropyridin-3-yl)prop-2-enal?
(E)-3-amino-2-(2,3-dihydropyridin-3-yl)prop-2-enal has a molecular weight of 150.18 g/mol, XLogP of 0.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-amino-2-(2,3-dihydropyridin-3-yl)prop-2-enal is sourced from PubChem (CID 89291492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).