2-(4-ethoxy-1-iodocycloheptyl)acetonitrile

C11H18INO — CID 130283318

IUPAC2-(4-ethoxy-1-iodocycloheptyl)acetonitrile
SMILESCCOC1CCCC(I)(CC#N)CC1
InChIInChI=1S/C11H18INO/c1-2-14-10-4-3-6-11(12,7-5-10)8-9-13/h10H,2-8H2,1H3
InChIKeyBQYSDIZUNBMZHN-UHFFFAOYSA-N
MW307.18 g/mol
LogP3.44
Rot. Bonds3

About 2-(4-ethoxy-1-iodocycloheptyl)acetonitrile

2-(4-ethoxy-1-iodocycloheptyl)acetonitrile (PubChem CID 130283318) has the molecular formula C11H18INO and a molecular weight of 307.18 g/mol. Its IUPAC name is 2-(4-ethoxy-1-iodocycloheptyl)acetonitrile.

Molecular Properties

Compound Name2-(4-ethoxy-1-iodocycloheptyl)acetonitrile
PubChem CID130283318
Molecular FormulaC11H18INO
Molecular Weight307.18 g/mol
Exact Mass307.04
IUPAC Name2-(4-ethoxy-1-iodocycloheptyl)acetonitrile
SMILESCCOC1CCCC(I)(CC#N)CC1
InChIInChI=1S/C11H18INO/c1-2-14-10-4-3-6-11(12,7-5-10)8-9-13/h10H,2-8H2,1H3
InChIKeyBQYSDIZUNBMZHN-UHFFFAOYSA-N
XLogP3.44
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.18
LogP ≤ 53.44
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-(4-ethoxy-1-iodocycloheptyl)acetonitrile?
The IUPAC name of 2-(4-ethoxy-1-iodocycloheptyl)acetonitrile (CID 130283318) is 2-(4-ethoxy-1-iodocycloheptyl)acetonitrile.
What is the SMILES notation for 2-(4-ethoxy-1-iodocycloheptyl)acetonitrile?
The canonical SMILES for 2-(4-ethoxy-1-iodocycloheptyl)acetonitrile is CCOC1CCCC(I)(CC#N)CC1.
What is the InChIKey of 2-(4-ethoxy-1-iodocycloheptyl)acetonitrile?
The InChIKey is BQYSDIZUNBMZHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18INO/c1-2-14-10-4-3-6-11(12,7-5-10)8-9-13/h10H,2-8H2,1H3.
What are the key properties of 2-(4-ethoxy-1-iodocycloheptyl)acetonitrile?
2-(4-ethoxy-1-iodocycloheptyl)acetonitrile has a molecular weight of 307.18 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxy-1-iodocycloheptyl)acetonitrile is sourced from PubChem (CID 130283318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).