2-iodo-2,4-dimethylpentanenitrile

C7H12IN — CID 58298002

IUPAC2-iodo-2,4-dimethylpentanenitrile
SMILESCC(C)CC(C)(I)C#N
InChIInChI=1S/C7H12IN/c1-6(2)4-7(3,8)5-9/h6H,4H2,1-3H3
InChIKeyDUWPBRPINTXMFW-UHFFFAOYSA-N
MW237.08 g/mol
LogP2.75
Rot. Bonds2

About 2-iodo-2,4-dimethylpentanenitrile

2-iodo-2,4-dimethylpentanenitrile (PubChem CID 58298002) has the molecular formula C7H12IN and a molecular weight of 237.08 g/mol. Its IUPAC name is 2-iodo-2,4-dimethylpentanenitrile.

Molecular Properties

Compound Name2-iodo-2,4-dimethylpentanenitrile
PubChem CID58298002
Molecular FormulaC7H12IN
Molecular Weight237.08 g/mol
Exact Mass237.00
IUPAC Name2-iodo-2,4-dimethylpentanenitrile
SMILESCC(C)CC(C)(I)C#N
InChIInChI=1S/C7H12IN/c1-6(2)4-7(3,8)5-9/h6H,4H2,1-3H3
InChIKeyDUWPBRPINTXMFW-UHFFFAOYSA-N
XLogP2.75
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.08
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R)-2,3-dimethyl-2,3-bis(2-methylpropyl)butanedinitrile
CID 119025800
CID 174450797
CID 174450797
N-(2,4,6-trimethylheptan-4-yl)methanimine
CID 142214459
2,2,4-trimethylhexanedinitrile
CID 59281697
4-hydroxy-4,6-dimethylheptanenitrile
CID 14900500
2,6-dimethyl-2-(2-methylpropyl)-4-oxoheptanenitrile
CID 154092400
(2S)-4-hydroxy-2-methyl-2-propan-2-ylpentanenitrile
CID 130978536
2-[(4-isocyano-2,6-dimethylheptan-4-yl)diazenyl]-4-methyl-2-(2-methylpropyl)pentanenitrile
CID 58701458
N-(2,4-dimethylpentan-2-yl)methanimine
CID 146407592
[2-(2-cyanoprop-2-enoyloxy)-4-methylpentan-2-yl] 2-cyanoprop-2-enoate
CID 141308506
2,2-dichloropropanenitrile
CID 5058831
4-tert-butyl-2,4,6-trimethylheptane
CID 57493093

Frequently Asked Questions

What is the IUPAC name of 2-iodo-2,4-dimethylpentanenitrile?
The IUPAC name of 2-iodo-2,4-dimethylpentanenitrile (CID 58298002) is 2-iodo-2,4-dimethylpentanenitrile.
What is the SMILES notation for 2-iodo-2,4-dimethylpentanenitrile?
The canonical SMILES for 2-iodo-2,4-dimethylpentanenitrile is CC(C)CC(C)(I)C#N.
What is the InChIKey of 2-iodo-2,4-dimethylpentanenitrile?
The InChIKey is DUWPBRPINTXMFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12IN/c1-6(2)4-7(3,8)5-9/h6H,4H2,1-3H3.
What are the key properties of 2-iodo-2,4-dimethylpentanenitrile?
2-iodo-2,4-dimethylpentanenitrile has a molecular weight of 237.08 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-2,4-dimethylpentanenitrile is sourced from PubChem (CID 58298002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).