5-iodo-2-oxo-6-propan-2-yl-3H-pyridine-3-carbonitrile

C9H9IN2O — CID 71651483

IUPAC5-iodo-2-oxo-6-propan-2-yl-3H-pyridine-3-carbonitrile
SMILESCC(C)C1=NC(=O)C(C#N)C=C1I
InChIInChI=1S/C9H9IN2O/c1-5(2)8-7(10)3-6(4-11)9(13)12-8/h3,5-6H,1-2H3
InChIKeyFQTMOEHBSSTBJH-UHFFFAOYSA-N
MW288.09 g/mol
LogP2.08
Rot. Bonds1

About 5-iodo-2-oxo-6-propan-2-yl-3H-pyridine-3-carbonitrile

5-iodo-2-oxo-6-propan-2-yl-3H-pyridine-3-carbonitrile (PubChem CID 71651483) has the molecular formula C9H9IN2O and a molecular weight of 288.09 g/mol. Its IUPAC name is 5-iodo-2-oxo-6-propan-2-yl-3H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-iodo-2-oxo-6-propan-2-yl-3H-pyridine-3-carbonitrile
PubChem CID71651483
Molecular FormulaC9H9IN2O
Molecular Weight288.09 g/mol
Exact Mass287.98
IUPAC Name5-iodo-2-oxo-6-propan-2-yl-3H-pyridine-3-carbonitrile
SMILESCC(C)C1=NC(=O)C(C#N)C=C1I
InChIInChI=1S/C9H9IN2O/c1-5(2)8-7(10)3-6(4-11)9(13)12-8/h3,5-6H,1-2H3
InChIKeyFQTMOEHBSSTBJH-UHFFFAOYSA-N
XLogP2.08
TPSA53.22 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.09
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-(2-methylpropyl)-2-oxo-3H-pyridine-3-carbonitrile
CID 13240379
4-methyl-2-oxo-6-propan-2-yl-3H-pyridine-3-carbonitrile
CID 15421487
2-oxo-6-propan-2-yl-3H-pyridine-3-carbonitrile
CID 15421492
5,6-dimethyl-2-oxo-3H-pyridine-3-carbonitrile
CID 71303629
6-tert-butyl-2-oxo-3H-pyridine-3-carbonitrile
CID 73177817
5-chloro-2-oxo-6-propan-2-yl-3H-pyridine-3-carbonitrile
CID 75556882
6-ethyl-4-methyl-2-oxo-3H-pyridine-3-carbonitrile
CID 85212854
(3R)-5,6-dimethyl-2-oxo-3H-pyridine-3-carbonitrile
CID 124411116
(3S)-5,6-dimethyl-2-oxo-3H-pyridine-3-carbonitrile
CID 124411117

Frequently Asked Questions

What is the IUPAC name of 5-iodo-2-oxo-6-propan-2-yl-3H-pyridine-3-carbonitrile?
The IUPAC name of 5-iodo-2-oxo-6-propan-2-yl-3H-pyridine-3-carbonitrile (CID 71651483) is 5-iodo-2-oxo-6-propan-2-yl-3H-pyridine-3-carbonitrile.
What is the SMILES notation for 5-iodo-2-oxo-6-propan-2-yl-3H-pyridine-3-carbonitrile?
The canonical SMILES for 5-iodo-2-oxo-6-propan-2-yl-3H-pyridine-3-carbonitrile is CC(C)C1=NC(=O)C(C#N)C=C1I.
What is the InChIKey of 5-iodo-2-oxo-6-propan-2-yl-3H-pyridine-3-carbonitrile?
The InChIKey is FQTMOEHBSSTBJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9IN2O/c1-5(2)8-7(10)3-6(4-11)9(13)12-8/h3,5-6H,1-2H3.
What are the key properties of 5-iodo-2-oxo-6-propan-2-yl-3H-pyridine-3-carbonitrile?
5-iodo-2-oxo-6-propan-2-yl-3H-pyridine-3-carbonitrile has a molecular weight of 288.09 g/mol, XLogP of 2.08, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-2-oxo-6-propan-2-yl-3H-pyridine-3-carbonitrile is sourced from PubChem (CID 71651483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).