5-iodo-1,2-dimethylpentane-1,2,5-tricarbonitrile

C10H12IN3 — CID 122448322

IUPAC5-iodo-1,2-dimethylpentane-1,2,5-tricarbonitrile
SMILESCC(C#N)C(C)(C#N)CCC(I)C#N
InChIInChI=1S/C10H12IN3/c1-8(5-12)10(2,7-14)4-3-9(11)6-13/h8-9H,3-4H2,1-2H3
InChIKeyYOJGLJZWEPPQAV-UHFFFAOYSA-N
MW301.13 g/mol
LogP2.78
Rot. Bonds4

About 5-iodo-1,2-dimethylpentane-1,2,5-tricarbonitrile

5-iodo-1,2-dimethylpentane-1,2,5-tricarbonitrile (PubChem CID 122448322) has the molecular formula C10H12IN3 and a molecular weight of 301.13 g/mol. Its IUPAC name is 5-iodo-1,2-dimethylpentane-1,2,5-tricarbonitrile.

Molecular Properties

Compound Name5-iodo-1,2-dimethylpentane-1,2,5-tricarbonitrile
PubChem CID122448322
Molecular FormulaC10H12IN3
Molecular Weight301.13 g/mol
Exact Mass301.01
IUPAC Name5-iodo-1,2-dimethylpentane-1,2,5-tricarbonitrile
SMILESCC(C#N)C(C)(C#N)CCC(I)C#N
InChIInChI=1S/C10H12IN3/c1-8(5-12)10(2,7-14)4-3-9(11)6-13/h8-9H,3-4H2,1-2H3
InChIKeyYOJGLJZWEPPQAV-UHFFFAOYSA-N
XLogP2.78
TPSA71.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.13
LogP ≤ 52.78
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'}

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Frequently Asked Questions

What is the IUPAC name of 5-iodo-1,2-dimethylpentane-1,2,5-tricarbonitrile?
The IUPAC name of 5-iodo-1,2-dimethylpentane-1,2,5-tricarbonitrile (CID 122448322) is 5-iodo-1,2-dimethylpentane-1,2,5-tricarbonitrile.
What is the SMILES notation for 5-iodo-1,2-dimethylpentane-1,2,5-tricarbonitrile?
The canonical SMILES for 5-iodo-1,2-dimethylpentane-1,2,5-tricarbonitrile is CC(C#N)C(C)(C#N)CCC(I)C#N.
What is the InChIKey of 5-iodo-1,2-dimethylpentane-1,2,5-tricarbonitrile?
The InChIKey is YOJGLJZWEPPQAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12IN3/c1-8(5-12)10(2,7-14)4-3-9(11)6-13/h8-9H,3-4H2,1-2H3.
What are the key properties of 5-iodo-1,2-dimethylpentane-1,2,5-tricarbonitrile?
5-iodo-1,2-dimethylpentane-1,2,5-tricarbonitrile has a molecular weight of 301.13 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-1,2-dimethylpentane-1,2,5-tricarbonitrile is sourced from PubChem (CID 122448322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).