2-(5-iodo-2-methylquinolin-8-yl)oxyacetonitrile

C12H9IN2O — CID 71320006

IUPAC2-(5-iodo-2-methylquinolin-8-yl)oxyacetonitrile
SMILESCc1ccc2c(I)ccc(OCC#N)c2n1
InChIInChI=1S/C12H9IN2O/c1-8-2-3-9-10(13)4-5-11(12(9)15-8)16-7-6-14/h2-5H,7H2,1H3
InChIKeyWCNUIMZGGKXLEZ-UHFFFAOYSA-N
MW324.12 g/mol
LogP3.05
Rot. Bonds2

About 2-(5-iodo-2-methylquinolin-8-yl)oxyacetonitrile

2-(5-iodo-2-methylquinolin-8-yl)oxyacetonitrile (PubChem CID 71320006) has the molecular formula C12H9IN2O and a molecular weight of 324.12 g/mol. Its IUPAC name is 2-(5-iodo-2-methylquinolin-8-yl)oxyacetonitrile.

Molecular Properties

Compound Name2-(5-iodo-2-methylquinolin-8-yl)oxyacetonitrile
PubChem CID71320006
Molecular FormulaC12H9IN2O
Molecular Weight324.12 g/mol
Exact Mass323.98
IUPAC Name2-(5-iodo-2-methylquinolin-8-yl)oxyacetonitrile
SMILESCc1ccc2c(I)ccc(OCC#N)c2n1
InChIInChI=1S/C12H9IN2O/c1-8-2-3-9-10(13)4-5-11(12(9)15-8)16-7-6-14/h2-5H,7H2,1H3
InChIKeyWCNUIMZGGKXLEZ-UHFFFAOYSA-N
XLogP3.05
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.12
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-iodo-2-methylquinolin-8-yl)oxyacetonitrile?
The IUPAC name of 2-(5-iodo-2-methylquinolin-8-yl)oxyacetonitrile (CID 71320006) is 2-(5-iodo-2-methylquinolin-8-yl)oxyacetonitrile.
What is the SMILES notation for 2-(5-iodo-2-methylquinolin-8-yl)oxyacetonitrile?
The canonical SMILES for 2-(5-iodo-2-methylquinolin-8-yl)oxyacetonitrile is Cc1ccc2c(I)ccc(OCC#N)c2n1.
What is the InChIKey of 2-(5-iodo-2-methylquinolin-8-yl)oxyacetonitrile?
The InChIKey is WCNUIMZGGKXLEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9IN2O/c1-8-2-3-9-10(13)4-5-11(12(9)15-8)16-7-6-14/h2-5H,7H2,1H3.
What are the key properties of 2-(5-iodo-2-methylquinolin-8-yl)oxyacetonitrile?
2-(5-iodo-2-methylquinolin-8-yl)oxyacetonitrile has a molecular weight of 324.12 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-iodo-2-methylquinolin-8-yl)oxyacetonitrile is sourced from PubChem (CID 71320006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).