2-iodo-2,3-dihydropyridine-6-carbonitrile

C6H5IN2 — CID 89192877

IUPAC2-iodo-2,3-dihydropyridine-6-carbonitrile
SMILESN#CC1=NC(I)CC=C1
InChIInChI=1S/C6H5IN2/c7-6-3-1-2-5(4-8)9-6/h1-2,6H,3H2
InChIKeyASKGDGAWIPEQIZ-UHFFFAOYSA-N
MW232.02 g/mol
LogP1.67
Rot. Bonds

About 2-iodo-2,3-dihydropyridine-6-carbonitrile

2-iodo-2,3-dihydropyridine-6-carbonitrile (PubChem CID 89192877) has the molecular formula C6H5IN2 and a molecular weight of 232.02 g/mol. Its IUPAC name is 2-iodo-2,3-dihydropyridine-6-carbonitrile.

Molecular Properties

Compound Name2-iodo-2,3-dihydropyridine-6-carbonitrile
PubChem CID89192877
Molecular FormulaC6H5IN2
Molecular Weight232.02 g/mol
Exact Mass231.95
IUPAC Name2-iodo-2,3-dihydropyridine-6-carbonitrile
SMILESN#CC1=NC(I)CC=C1
InChIInChI=1S/C6H5IN2/c7-6-3-1-2-5(4-8)9-6/h1-2,6H,3H2
InChIKeyASKGDGAWIPEQIZ-UHFFFAOYSA-N
XLogP1.67
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.02
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-iodo-2,3-dihydropyridine-6-carbonitrile?
The IUPAC name of 2-iodo-2,3-dihydropyridine-6-carbonitrile (CID 89192877) is 2-iodo-2,3-dihydropyridine-6-carbonitrile.
What is the SMILES notation for 2-iodo-2,3-dihydropyridine-6-carbonitrile?
The canonical SMILES for 2-iodo-2,3-dihydropyridine-6-carbonitrile is N#CC1=NC(I)CC=C1.
What is the InChIKey of 2-iodo-2,3-dihydropyridine-6-carbonitrile?
The InChIKey is ASKGDGAWIPEQIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5IN2/c7-6-3-1-2-5(4-8)9-6/h1-2,6H,3H2.
What are the key properties of 2-iodo-2,3-dihydropyridine-6-carbonitrile?
2-iodo-2,3-dihydropyridine-6-carbonitrile has a molecular weight of 232.02 g/mol, XLogP of 1.67, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-2,3-dihydropyridine-6-carbonitrile is sourced from PubChem (CID 89192877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).