4,4-dimethylpent-2-enenitrile

C7H11N — CID 564983

IUPAC4,4-dimethylpent-2-enenitrile
SMILESCC(C)(C)C=CC#N
InChIInChI=1S/C7H11N/c1-7(2,3)5-4-6-8/h4-5H,1-3H3
InChIKeyGCTNTYCHYKCHEK-UHFFFAOYSA-N
MW109.17 g/mol
LogP2.11
Rot. Bonds

About 4,4-dimethylpent-2-enenitrile

4,4-dimethylpent-2-enenitrile (PubChem CID 564983) has the molecular formula C7H11N and a molecular weight of 109.17 g/mol. Its IUPAC name is 4,4-dimethylpent-2-enenitrile.

Molecular Properties

Compound Name4,4-dimethylpent-2-enenitrile
PubChem CID564983
Molecular FormulaC7H11N
Molecular Weight109.17 g/mol
Exact Mass109.09
IUPAC Name4,4-dimethylpent-2-enenitrile
SMILESCC(C)(C)C=CC#N
InChIInChI=1S/C7H11N/c1-7(2,3)5-4-6-8/h4-5H,1-3H3
InChIKeyGCTNTYCHYKCHEK-UHFFFAOYSA-N
XLogP2.11
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500109.17
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethylpent-2-enenitrile?
The IUPAC name of 4,4-dimethylpent-2-enenitrile (CID 564983) is 4,4-dimethylpent-2-enenitrile.
What is the SMILES notation for 4,4-dimethylpent-2-enenitrile?
The canonical SMILES for 4,4-dimethylpent-2-enenitrile is CC(C)(C)C=CC#N.
What is the InChIKey of 4,4-dimethylpent-2-enenitrile?
The InChIKey is GCTNTYCHYKCHEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N/c1-7(2,3)5-4-6-8/h4-5H,1-3H3.
What are the key properties of 4,4-dimethylpent-2-enenitrile?
4,4-dimethylpent-2-enenitrile has a molecular weight of 109.17 g/mol, XLogP of 2.11, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethylpent-2-enenitrile is sourced from PubChem (CID 564983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).