(E)-N-(3-oxo-1-pyridin-2-ylprop-1-en-2-yl)but-2-enamide

C12H12N2O2 — CID 173269903

IUPAC(E)-N-(3-oxo-1-pyridin-2-ylprop-1-en-2-yl)but-2-enamide
SMILESC/C=C/C(=O)NC(C=O)=Cc1ccccn1
InChIInChI=1S/C12H12N2O2/c1-2-5-12(16)14-11(9-15)8-10-6-3-4-7-13-10/h2-9H,1H3,(H,14,16)/b5-2+,11-8?
InChIKeySYESYTJRWMPRSC-KUGXIIOCSA-N
MW216.24 g/mol
LogP1.31
Rot. Bonds4

About (E)-N-(3-oxo-1-pyridin-2-ylprop-1-en-2-yl)but-2-enamide

(E)-N-(3-oxo-1-pyridin-2-ylprop-1-en-2-yl)but-2-enamide (PubChem CID 173269903) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is (E)-N-(3-oxo-1-pyridin-2-ylprop-1-en-2-yl)but-2-enamide.

Molecular Properties

Compound Name(E)-N-(3-oxo-1-pyridin-2-ylprop-1-en-2-yl)but-2-enamide
PubChem CID173269903
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Name(E)-N-(3-oxo-1-pyridin-2-ylprop-1-en-2-yl)but-2-enamide
SMILESC/C=C/C(=O)NC(C=O)=Cc1ccccn1
InChIInChI=1S/C12H12N2O2/c1-2-5-12(16)14-11(9-15)8-10-6-3-4-7-13-10/h2-9H,1H3,(H,14,16)/b5-2+,11-8?
InChIKeySYESYTJRWMPRSC-KUGXIIOCSA-N
XLogP1.31
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 51.31
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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Related Compounds

2-acetamido-N-[(Z)-3-oxo-1-pyridin-2-ylprop-1-en-2-yl]acetamide
CID 57073524
2-(methylamino)-3-pyridin-2-ylprop-2-enal
CID 173269525
methyl (E)-2-formyl-3-pyridin-2-ylprop-2-enoate
CID 173269721
(E)-N-(pyridin-2-ylmethyl)but-2-enamide
CID 110459675
(2Z)-2-(pyridin-2-ylmethylidene)hexanal
CID 88508885
(Z)-2-chloro-3-pyridin-2-ylprop-2-enal
CID 12946087
(E)-2-(dimethylamino)-3-pyridin-2-ylprop-2-enal
CID 173269986
2-formyl-N-methoxy-N-methyl-3-pyridin-2-ylprop-2-enamide
CID 54365611
(E)-N-ethenyl-2-formyl-3-pyridin-2-ylprop-2-enamide
CID 173269865
(E)-N-[(1S)-1-pyridin-2-ylethyl]but-2-enamide
CID 78979286
(E)-2-formyl-N,3-dipyridin-2-ylprop-2-enamide
CID 173270130
2-formyl-N,3-dipyridin-2-ylprop-2-enamide
CID 54041980

Frequently Asked Questions

What is the IUPAC name of (E)-N-(3-oxo-1-pyridin-2-ylprop-1-en-2-yl)but-2-enamide?
The IUPAC name of (E)-N-(3-oxo-1-pyridin-2-ylprop-1-en-2-yl)but-2-enamide (CID 173269903) is (E)-N-(3-oxo-1-pyridin-2-ylprop-1-en-2-yl)but-2-enamide.
What is the SMILES notation for (E)-N-(3-oxo-1-pyridin-2-ylprop-1-en-2-yl)but-2-enamide?
The canonical SMILES for (E)-N-(3-oxo-1-pyridin-2-ylprop-1-en-2-yl)but-2-enamide is C/C=C/C(=O)NC(C=O)=Cc1ccccn1.
What is the InChIKey of (E)-N-(3-oxo-1-pyridin-2-ylprop-1-en-2-yl)but-2-enamide?
The InChIKey is SYESYTJRWMPRSC-KUGXIIOCSA-N. The full InChI is InChI=1S/C12H12N2O2/c1-2-5-12(16)14-11(9-15)8-10-6-3-4-7-13-10/h2-9H,1H3,(H,14,16)/b5-2+,11-8?.
What are the key properties of (E)-N-(3-oxo-1-pyridin-2-ylprop-1-en-2-yl)but-2-enamide?
(E)-N-(3-oxo-1-pyridin-2-ylprop-1-en-2-yl)but-2-enamide has a molecular weight of 216.24 g/mol, XLogP of 1.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(3-oxo-1-pyridin-2-ylprop-1-en-2-yl)but-2-enamide is sourced from PubChem (CID 173269903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).