2-methylhex-2-enenitrile

C7H11N — CID 524767

IUPAC2-methylhex-2-enenitrile
SMILESCCCC=C(C)C#N
InChIInChI=1S/C7H11N/c1-3-4-5-7(2)6-8/h5H,3-4H2,1-2H3
InChIKeyUERFPWOELARGAL-UHFFFAOYSA-N
MW109.17 g/mol
LogP2.26
Rot. Bonds2

About 2-methylhex-2-enenitrile

2-methylhex-2-enenitrile (PubChem CID 524767) has the molecular formula C7H11N and a molecular weight of 109.17 g/mol. Its IUPAC name is 2-methylhex-2-enenitrile.

Molecular Properties

Compound Name2-methylhex-2-enenitrile
PubChem CID524767
Molecular FormulaC7H11N
Molecular Weight109.17 g/mol
Exact Mass109.09
IUPAC Name2-methylhex-2-enenitrile
SMILESCCCC=C(C)C#N
InChIInChI=1S/C7H11N/c1-3-4-5-7(2)6-8/h5H,3-4H2,1-2H3
InChIKeyUERFPWOELARGAL-UHFFFAOYSA-N
XLogP2.26
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500109.17
LogP ≤ 52.26
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 2-methylhex-2-enenitrile?
The IUPAC name of 2-methylhex-2-enenitrile (CID 524767) is 2-methylhex-2-enenitrile.
What is the SMILES notation for 2-methylhex-2-enenitrile?
The canonical SMILES for 2-methylhex-2-enenitrile is CCCC=C(C)C#N.
What is the InChIKey of 2-methylhex-2-enenitrile?
The InChIKey is UERFPWOELARGAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N/c1-3-4-5-7(2)6-8/h5H,3-4H2,1-2H3.
What are the key properties of 2-methylhex-2-enenitrile?
2-methylhex-2-enenitrile has a molecular weight of 109.17 g/mol, XLogP of 2.26, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylhex-2-enenitrile is sourced from PubChem (CID 524767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).