2-(6-iodo-1,10-dioxaspiro[4.5]decan-2-yl)acetonitrile

C10H14INO2 — CID 14487880

IUPAC2-(6-iodo-1,10-dioxaspiro[4.5]decan-2-yl)acetonitrile
SMILESN#CCC1CCC2(OCCCC2I)O1
InChIInChI=1S/C10H14INO2/c11-9-2-1-7-13-10(9)5-3-8(14-10)4-6-12/h8-9H,1-5,7H2
InChIKeySCVAJHYXZDHLFG-UHFFFAOYSA-N
MW307.13 g/mol
LogP2.39
Rot. Bonds1

About 2-(6-iodo-1,10-dioxaspiro[4.5]decan-2-yl)acetonitrile

2-(6-iodo-1,10-dioxaspiro[4.5]decan-2-yl)acetonitrile (PubChem CID 14487880) has the molecular formula C10H14INO2 and a molecular weight of 307.13 g/mol. Its IUPAC name is 2-(6-iodo-1,10-dioxaspiro[4.5]decan-2-yl)acetonitrile.

Molecular Properties

Compound Name2-(6-iodo-1,10-dioxaspiro[4.5]decan-2-yl)acetonitrile
PubChem CID14487880
Molecular FormulaC10H14INO2
Molecular Weight307.13 g/mol
Exact Mass307.01
IUPAC Name2-(6-iodo-1,10-dioxaspiro[4.5]decan-2-yl)acetonitrile
SMILESN#CCC1CCC2(OCCCC2I)O1
InChIInChI=1S/C10H14INO2/c11-9-2-1-7-13-10(9)5-3-8(14-10)4-6-12/h8-9H,1-5,7H2
InChIKeySCVAJHYXZDHLFG-UHFFFAOYSA-N
XLogP2.39
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.13
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(6-iodo-1,10-dioxaspiro[4.5]decan-2-yl)acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(6-iodo-1,10-dioxaspiro[4.5]decan-2-yl)acetonitrile?
The IUPAC name of 2-(6-iodo-1,10-dioxaspiro[4.5]decan-2-yl)acetonitrile (CID 14487880) is 2-(6-iodo-1,10-dioxaspiro[4.5]decan-2-yl)acetonitrile.
What is the SMILES notation for 2-(6-iodo-1,10-dioxaspiro[4.5]decan-2-yl)acetonitrile?
The canonical SMILES for 2-(6-iodo-1,10-dioxaspiro[4.5]decan-2-yl)acetonitrile is N#CCC1CCC2(OCCCC2I)O1.
What is the InChIKey of 2-(6-iodo-1,10-dioxaspiro[4.5]decan-2-yl)acetonitrile?
The InChIKey is SCVAJHYXZDHLFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14INO2/c11-9-2-1-7-13-10(9)5-3-8(14-10)4-6-12/h8-9H,1-5,7H2.
What are the key properties of 2-(6-iodo-1,10-dioxaspiro[4.5]decan-2-yl)acetonitrile?
2-(6-iodo-1,10-dioxaspiro[4.5]decan-2-yl)acetonitrile has a molecular weight of 307.13 g/mol, XLogP of 2.39, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-iodo-1,10-dioxaspiro[4.5]decan-2-yl)acetonitrile is sourced from PubChem (CID 14487880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).