3-(2-oxo-1H-pyridin-4-yl)prop-2-enal

C8H7NO2 — CID 169458694

IUPAC3-(2-oxo-1H-pyridin-4-yl)prop-2-enal
SMILESO=CC=Cc1cc[nH]c(=O)c1
InChIInChI=1S/C8H7NO2/c10-5-1-2-7-3-4-9-8(11)6-7/h1-6H,(H,9,11)
InChIKeyCGUYNXHVOCSZBY-UHFFFAOYSA-N
MW149.15 g/mol
LogP0.59
Rot. Bonds2

About 3-(2-oxo-1H-pyridin-4-yl)prop-2-enal

3-(2-oxo-1H-pyridin-4-yl)prop-2-enal (PubChem CID 169458694) has the molecular formula C8H7NO2 and a molecular weight of 149.15 g/mol. Its IUPAC name is 3-(2-oxo-1H-pyridin-4-yl)prop-2-enal.

Molecular Properties

Compound Name3-(2-oxo-1H-pyridin-4-yl)prop-2-enal
PubChem CID169458694
Molecular FormulaC8H7NO2
Molecular Weight149.15 g/mol
Exact Mass149.05
IUPAC Name3-(2-oxo-1H-pyridin-4-yl)prop-2-enal
SMILESO=CC=Cc1cc[nH]c(=O)c1
InChIInChI=1S/C8H7NO2/c10-5-1-2-7-3-4-9-8(11)6-7/h1-6H,(H,9,11)
InChIKeyCGUYNXHVOCSZBY-UHFFFAOYSA-N
XLogP0.59
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.15
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(2-oxo-1H-pyridin-4-yl)prop-2-enenitrile
CID 70089991
4-(3-bromoprop-1-enyl)-1H-pyridin-2-one
CID 169475021
4-[(E)-2-(4-tert-butylphenyl)ethenyl]-1H-pyridin-2-one
CID 82063327
3-(3-chlorophenyl)prop-2-enal
CID 2763111
(E)-3-(3-amino-4-chlorophenyl)prop-2-enal
CID 143649201
3-(3-amino-4-chlorophenyl)prop-2-enal
CID 86023938
(E)-3-[4-[(1E,3E,5E)-6-[4-[(E)-3-oxoprop-1-enyl]phenyl]hexa-1,3,5-trienyl]phenyl]prop-2-enal
CID 10427370
(E)-3-(4-amino-3-hydroxyphenyl)prop-2-enal
CID 11286642
2-hydroxy-4-(3-oxoprop-1-enyl)benzaldehyde
CID 169458960
4-(3-oxoprop-1-enyl)-1H-pyrrole-2-carbaldehyde
CID 169458688
3-(2-oxo-3H-1,3-benzoxazol-6-yl)prop-2-enal
CID 169459247
2-hydroxy-4-(3-oxoprop-1-enyl)benzoic acid
CID 169459350

Frequently Asked Questions

What is the IUPAC name of 3-(2-oxo-1H-pyridin-4-yl)prop-2-enal?
The IUPAC name of 3-(2-oxo-1H-pyridin-4-yl)prop-2-enal (CID 169458694) is 3-(2-oxo-1H-pyridin-4-yl)prop-2-enal.
What is the SMILES notation for 3-(2-oxo-1H-pyridin-4-yl)prop-2-enal?
The canonical SMILES for 3-(2-oxo-1H-pyridin-4-yl)prop-2-enal is O=CC=Cc1cc[nH]c(=O)c1.
What is the InChIKey of 3-(2-oxo-1H-pyridin-4-yl)prop-2-enal?
The InChIKey is CGUYNXHVOCSZBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO2/c10-5-1-2-7-3-4-9-8(11)6-7/h1-6H,(H,9,11).
What are the key properties of 3-(2-oxo-1H-pyridin-4-yl)prop-2-enal?
3-(2-oxo-1H-pyridin-4-yl)prop-2-enal has a molecular weight of 149.15 g/mol, XLogP of 0.59, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-oxo-1H-pyridin-4-yl)prop-2-enal is sourced from PubChem (CID 169458694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).