2-(6-chloroquinolin-2-yl)-2-iodoacetonitrile

C11H6ClIN2 — CID 57173238

IUPAC2-(6-chloroquinolin-2-yl)-2-iodoacetonitrile
SMILESN#CC(I)c1ccc2cc(Cl)ccc2n1
InChIInChI=1S/C11H6ClIN2/c12-8-2-4-10-7(5-8)1-3-11(15-10)9(13)6-14/h1-5,9H
InChIKeyZTSZESAQMJTUPO-UHFFFAOYSA-N
MW328.54 g/mol
LogP3.89
Rot. Bonds1

About 2-(6-chloroquinolin-2-yl)-2-iodoacetonitrile

2-(6-chloroquinolin-2-yl)-2-iodoacetonitrile (PubChem CID 57173238) has the molecular formula C11H6ClIN2 and a molecular weight of 328.54 g/mol. Its IUPAC name is 2-(6-chloroquinolin-2-yl)-2-iodoacetonitrile.

Molecular Properties

Compound Name2-(6-chloroquinolin-2-yl)-2-iodoacetonitrile
PubChem CID57173238
Molecular FormulaC11H6ClIN2
Molecular Weight328.54 g/mol
Exact Mass327.93
IUPAC Name2-(6-chloroquinolin-2-yl)-2-iodoacetonitrile
SMILESN#CC(I)c1ccc2cc(Cl)ccc2n1
InChIInChI=1S/C11H6ClIN2/c12-8-2-4-10-7(5-8)1-3-11(15-10)9(13)6-14/h1-5,9H
InChIKeyZTSZESAQMJTUPO-UHFFFAOYSA-N
XLogP3.89
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.54
LogP ≤ 53.89
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(6-chloroquinolin-2-yl)-2-iodoacetonitrile?
The IUPAC name of 2-(6-chloroquinolin-2-yl)-2-iodoacetonitrile (CID 57173238) is 2-(6-chloroquinolin-2-yl)-2-iodoacetonitrile.
What is the SMILES notation for 2-(6-chloroquinolin-2-yl)-2-iodoacetonitrile?
The canonical SMILES for 2-(6-chloroquinolin-2-yl)-2-iodoacetonitrile is N#CC(I)c1ccc2cc(Cl)ccc2n1.
What is the InChIKey of 2-(6-chloroquinolin-2-yl)-2-iodoacetonitrile?
The InChIKey is ZTSZESAQMJTUPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6ClIN2/c12-8-2-4-10-7(5-8)1-3-11(15-10)9(13)6-14/h1-5,9H.
What are the key properties of 2-(6-chloroquinolin-2-yl)-2-iodoacetonitrile?
2-(6-chloroquinolin-2-yl)-2-iodoacetonitrile has a molecular weight of 328.54 g/mol, XLogP of 3.89, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloroquinolin-2-yl)-2-iodoacetonitrile is sourced from PubChem (CID 57173238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).