3-(5-chloro-2-oxo-1H-pyridin-3-yl)prop-2-enal

C8H6ClNO2 — CID 169458878

IUPAC3-(5-chloro-2-oxo-1H-pyridin-3-yl)prop-2-enal
SMILESO=CC=Cc1cc(Cl)c[nH]c1=O
InChIInChI=1S/C8H6ClNO2/c9-7-4-6(2-1-3-11)8(12)10-5-7/h1-5H,(H,10,12)
InChIKeyQAZHDGJYGGWNFH-UHFFFAOYSA-N
MW183.59 g/mol
LogP1.24
Rot. Bonds2

About 3-(5-chloro-2-oxo-1H-pyridin-3-yl)prop-2-enal

3-(5-chloro-2-oxo-1H-pyridin-3-yl)prop-2-enal (PubChem CID 169458878) has the molecular formula C8H6ClNO2 and a molecular weight of 183.59 g/mol. Its IUPAC name is 3-(5-chloro-2-oxo-1H-pyridin-3-yl)prop-2-enal.

Molecular Properties

Compound Name3-(5-chloro-2-oxo-1H-pyridin-3-yl)prop-2-enal
PubChem CID169458878
Molecular FormulaC8H6ClNO2
Molecular Weight183.59 g/mol
Exact Mass183.01
IUPAC Name3-(5-chloro-2-oxo-1H-pyridin-3-yl)prop-2-enal
SMILESO=CC=Cc1cc(Cl)c[nH]c1=O
InChIInChI=1S/C8H6ClNO2/c9-7-4-6(2-1-3-11)8(12)10-5-7/h1-5H,(H,10,12)
InChIKeyQAZHDGJYGGWNFH-UHFFFAOYSA-N
XLogP1.24
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.59
LogP ≤ 51.24
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

5-chloro-3-(3-hydroxyprop-1-enyl)-1H-pyridin-2-one
CID 169453100
4-(5-chloro-2-oxo-1H-pyridin-3-yl)but-3-enamide
CID 170797647
methyl 3-(5-chloro-2-oxo-1H-pyridin-3-yl)prop-2-enoate
CID 169478813
3-(3,5-dichloro-2-hydroxyphenyl)prop-2-enal
CID 75293985
3-(2,4-dichlorophenyl)prop-2-enal
CID 4193011
5-chloro-2-oxo-1H-pyridine-3-carbonyl chloride
CID 45081691
2-oxo-5-(3-oxoprop-1-enyl)-1H-pyridine-3-carbonitrile
CID 169459058
3-chloro-5-ethenyl-1H-pyridin-2-one
CID 74892681
3-(3-chlorophenyl)prop-2-enal
CID 2763111
5-chloro-3-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1H-pyridin-2-one
CID 170814238
5-bromo-3-(3-chloroprop-1-enyl)-1H-pyridin-2-one
CID 169478340
3-(2-oxo-1H-pyridin-4-yl)prop-2-enal
CID 169458694

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-oxo-1H-pyridin-3-yl)prop-2-enal?
The IUPAC name of 3-(5-chloro-2-oxo-1H-pyridin-3-yl)prop-2-enal (CID 169458878) is 3-(5-chloro-2-oxo-1H-pyridin-3-yl)prop-2-enal.
What is the SMILES notation for 3-(5-chloro-2-oxo-1H-pyridin-3-yl)prop-2-enal?
The canonical SMILES for 3-(5-chloro-2-oxo-1H-pyridin-3-yl)prop-2-enal is O=CC=Cc1cc(Cl)c[nH]c1=O.
What is the InChIKey of 3-(5-chloro-2-oxo-1H-pyridin-3-yl)prop-2-enal?
The InChIKey is QAZHDGJYGGWNFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClNO2/c9-7-4-6(2-1-3-11)8(12)10-5-7/h1-5H,(H,10,12).
What are the key properties of 3-(5-chloro-2-oxo-1H-pyridin-3-yl)prop-2-enal?
3-(5-chloro-2-oxo-1H-pyridin-3-yl)prop-2-enal has a molecular weight of 183.59 g/mol, XLogP of 1.24, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-oxo-1H-pyridin-3-yl)prop-2-enal is sourced from PubChem (CID 169458878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).