N-[4-(5-cyano-6-oxo-1H-pyridin-3-yl)but-3-enyl]acetamide

C12H13N3O2 — CID 170488645

IUPACN-[4-(5-cyano-6-oxo-1H-pyridin-3-yl)but-3-enyl]acetamide
SMILESCC(=O)NCCC=Cc1c[nH]c(=O)c(C#N)c1
InChIInChI=1S/C12H13N3O2/c1-9(16)14-5-3-2-4-10-6-11(7-13)12(17)15-8-10/h2,4,6,8H,3,5H2,1H3,(H,14,16)(H,15,17)
InChIKeySEFJVJQOPWPGGD-UHFFFAOYSA-N
MW231.25 g/mol
LogP0.79
Rot. Bonds4

About N-[4-(5-cyano-6-oxo-1H-pyridin-3-yl)but-3-enyl]acetamide

N-[4-(5-cyano-6-oxo-1H-pyridin-3-yl)but-3-enyl]acetamide (PubChem CID 170488645) has the molecular formula C12H13N3O2 and a molecular weight of 231.25 g/mol. Its IUPAC name is N-[4-(5-cyano-6-oxo-1H-pyridin-3-yl)but-3-enyl]acetamide.

Molecular Properties

Compound NameN-[4-(5-cyano-6-oxo-1H-pyridin-3-yl)but-3-enyl]acetamide
PubChem CID170488645
Molecular FormulaC12H13N3O2
Molecular Weight231.25 g/mol
Exact Mass231.10
IUPAC NameN-[4-(5-cyano-6-oxo-1H-pyridin-3-yl)but-3-enyl]acetamide
SMILESCC(=O)NCCC=Cc1c[nH]c(=O)c(C#N)c1
InChIInChI=1S/C12H13N3O2/c1-9(16)14-5-3-2-4-10-6-11(7-13)12(17)15-8-10/h2,4,6,8H,3,5H2,1H3,(H,14,16)(H,15,17)
InChIKeySEFJVJQOPWPGGD-UHFFFAOYSA-N
XLogP0.79
TPSA85.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(4-cyano-3-methylphenyl)but-3-enyl]acetamide
CID 170488699
N-[4-(4-chloro-3-cyanophenyl)but-3-enyl]acetamide
CID 170488654
N-[4-(3-cyanophenyl)but-3-enyl]acetamide
CID 170488372
N-[4-(4-cyano-3,5-difluorophenyl)but-3-enyl]acetamide
CID 170489069
N-[4-(5-cyano-6-oxo-1H-pyridin-3-yl)-3,4-dihydroxybutyl]acetamide
CID 171883046
2-oxo-5-(3-oxoprop-1-enyl)-1H-pyridine-3-carbonitrile
CID 169459058
N-[4-(2-cyano-4-fluorophenyl)but-3-enyl]acetamide
CID 170488687
N-[4-(1H-indol-5-yl)but-3-enyl]acetamide
CID 170488817
6-(4-acetamidobut-1-enyl)-4-oxo-1H-quinoline-3-carboxylic acid
CID 170489669
N-[4-(4-nitrophenyl)but-3-enyl]acetamide
CID 170488748
N-[4-(1H-indol-6-yl)but-3-enyl]acetamide
CID 170488820
N-[4-(3-methylphenyl)but-3-enyl]acetamide
CID 170488073

Frequently Asked Questions

What is the IUPAC name of N-[4-(5-cyano-6-oxo-1H-pyridin-3-yl)but-3-enyl]acetamide?
The IUPAC name of N-[4-(5-cyano-6-oxo-1H-pyridin-3-yl)but-3-enyl]acetamide (CID 170488645) is N-[4-(5-cyano-6-oxo-1H-pyridin-3-yl)but-3-enyl]acetamide.
What is the SMILES notation for N-[4-(5-cyano-6-oxo-1H-pyridin-3-yl)but-3-enyl]acetamide?
The canonical SMILES for N-[4-(5-cyano-6-oxo-1H-pyridin-3-yl)but-3-enyl]acetamide is CC(=O)NCCC=Cc1c[nH]c(=O)c(C#N)c1.
What is the InChIKey of N-[4-(5-cyano-6-oxo-1H-pyridin-3-yl)but-3-enyl]acetamide?
The InChIKey is SEFJVJQOPWPGGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c1-9(16)14-5-3-2-4-10-6-11(7-13)12(17)15-8-10/h2,4,6,8H,3,5H2,1H3,(H,14,16)(H,15,17).
What are the key properties of N-[4-(5-cyano-6-oxo-1H-pyridin-3-yl)but-3-enyl]acetamide?
N-[4-(5-cyano-6-oxo-1H-pyridin-3-yl)but-3-enyl]acetamide has a molecular weight of 231.25 g/mol, XLogP of 0.79, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(5-cyano-6-oxo-1H-pyridin-3-yl)but-3-enyl]acetamide is sourced from PubChem (CID 170488645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).