2-chloro-2-(3-ethoxy-4-iodophenyl)acetonitrile

C10H9ClINO — CID 130153615

IUPAC2-chloro-2-(3-ethoxy-4-iodophenyl)acetonitrile
SMILESCCOc1cc(C(Cl)C#N)ccc1I
InChIInChI=1S/C10H9ClINO/c1-2-14-10-5-7(8(11)6-13)3-4-9(10)12/h3-5,8H,2H2,1H3
InChIKeyNCZFLGIWIWJPPG-UHFFFAOYSA-N
MW321.55 g/mol
LogP3.49
Rot. Bonds3

About 2-chloro-2-(3-ethoxy-4-iodophenyl)acetonitrile

2-chloro-2-(3-ethoxy-4-iodophenyl)acetonitrile (PubChem CID 130153615) has the molecular formula C10H9ClINO and a molecular weight of 321.55 g/mol. Its IUPAC name is 2-chloro-2-(3-ethoxy-4-iodophenyl)acetonitrile.

Molecular Properties

Compound Name2-chloro-2-(3-ethoxy-4-iodophenyl)acetonitrile
PubChem CID130153615
Molecular FormulaC10H9ClINO
Molecular Weight321.55 g/mol
Exact Mass320.94
IUPAC Name2-chloro-2-(3-ethoxy-4-iodophenyl)acetonitrile
SMILESCCOc1cc(C(Cl)C#N)ccc1I
InChIInChI=1S/C10H9ClINO/c1-2-14-10-5-7(8(11)6-13)3-4-9(10)12/h3-5,8H,2H2,1H3
InChIKeyNCZFLGIWIWJPPG-UHFFFAOYSA-N
XLogP3.49
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.55
LogP ≤ 53.49
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-chloro-2-(3-ethoxy-4-iodophenyl)acetonitrile?
The IUPAC name of 2-chloro-2-(3-ethoxy-4-iodophenyl)acetonitrile (CID 130153615) is 2-chloro-2-(3-ethoxy-4-iodophenyl)acetonitrile.
What is the SMILES notation for 2-chloro-2-(3-ethoxy-4-iodophenyl)acetonitrile?
The canonical SMILES for 2-chloro-2-(3-ethoxy-4-iodophenyl)acetonitrile is CCOc1cc(C(Cl)C#N)ccc1I.
What is the InChIKey of 2-chloro-2-(3-ethoxy-4-iodophenyl)acetonitrile?
The InChIKey is NCZFLGIWIWJPPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClINO/c1-2-14-10-5-7(8(11)6-13)3-4-9(10)12/h3-5,8H,2H2,1H3.
What are the key properties of 2-chloro-2-(3-ethoxy-4-iodophenyl)acetonitrile?
2-chloro-2-(3-ethoxy-4-iodophenyl)acetonitrile has a molecular weight of 321.55 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2-(3-ethoxy-4-iodophenyl)acetonitrile is sourced from PubChem (CID 130153615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).