2-cyano-4-oxo-4-pyridin-3-ylbutanoyl iodide

C10H7IN2O2 — CID 142217238

IUPAC2-cyano-4-oxo-4-pyridin-3-ylbutanoyl iodide
SMILESN#CC(CC(=O)c1cccnc1)C(=O)I
InChIInChI=1S/C10H7IN2O2/c11-10(15)8(5-12)4-9(14)7-2-1-3-13-6-7/h1-3,6,8H,4H2
InChIKeyZKWSXHKLDQGSCX-UHFFFAOYSA-N
MW314.08 g/mol
LogP1.76
Rot. Bonds4

About 2-cyano-4-oxo-4-pyridin-3-ylbutanoyl iodide

2-cyano-4-oxo-4-pyridin-3-ylbutanoyl iodide (PubChem CID 142217238) has the molecular formula C10H7IN2O2 and a molecular weight of 314.08 g/mol. Its IUPAC name is 2-cyano-4-oxo-4-pyridin-3-ylbutanoyl iodide.

Molecular Properties

Compound Name2-cyano-4-oxo-4-pyridin-3-ylbutanoyl iodide
PubChem CID142217238
Molecular FormulaC10H7IN2O2
Molecular Weight314.08 g/mol
Exact Mass313.96
IUPAC Name2-cyano-4-oxo-4-pyridin-3-ylbutanoyl iodide
SMILESN#CC(CC(=O)c1cccnc1)C(=O)I
InChIInChI=1S/C10H7IN2O2/c11-10(15)8(5-12)4-9(14)7-2-1-3-13-6-7/h1-3,6,8H,4H2
InChIKeyZKWSXHKLDQGSCX-UHFFFAOYSA-N
XLogP1.76
TPSA70.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.08
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-hydroxy-4-oxo-4-pyridin-3-ylbutanoate
CID 21058132
3-amino-1-pyridin-3-ylhexan-1-one
CID 116607864
3-oxo-3-pyridin-3-ylpropanoyl chloride
CID 23438608
CID 172748531
CID 172748531
N-[cyano(pyridin-3-yl)methyl]pyridine-3-carboxamide
CID 82117028
3-oxo-3-pyridin-3-ylpropanehydrazide
CID 150015439
(E)-2,3-diphenyl-3-pyridin-3-ylprop-2-enenitrile
CID 6145439
2-oxo-2-pyridin-3-ylethanesulfonyl chloride
CID 98464535
1-pyridin-3-ylpentan-1-one
CID 12648543
N-sulfanylidenepyridine-3-carboxamide
CID 23289350
iodoethane;pyridine-3-carboxylic acid
CID 158495952
2-(2-methylpropylsulfanyl)-1-pyridin-3-ylethanone
CID 65138190

Frequently Asked Questions

What is the IUPAC name of 2-cyano-4-oxo-4-pyridin-3-ylbutanoyl iodide?
The IUPAC name of 2-cyano-4-oxo-4-pyridin-3-ylbutanoyl iodide (CID 142217238) is 2-cyano-4-oxo-4-pyridin-3-ylbutanoyl iodide.
What is the SMILES notation for 2-cyano-4-oxo-4-pyridin-3-ylbutanoyl iodide?
The canonical SMILES for 2-cyano-4-oxo-4-pyridin-3-ylbutanoyl iodide is N#CC(CC(=O)c1cccnc1)C(=O)I.
What is the InChIKey of 2-cyano-4-oxo-4-pyridin-3-ylbutanoyl iodide?
The InChIKey is ZKWSXHKLDQGSCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7IN2O2/c11-10(15)8(5-12)4-9(14)7-2-1-3-13-6-7/h1-3,6,8H,4H2.
What are the key properties of 2-cyano-4-oxo-4-pyridin-3-ylbutanoyl iodide?
2-cyano-4-oxo-4-pyridin-3-ylbutanoyl iodide has a molecular weight of 314.08 g/mol, XLogP of 1.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-4-oxo-4-pyridin-3-ylbutanoyl iodide is sourced from PubChem (CID 142217238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).