4-methyl-3-propan-2-ylpent-2-enenitrile

C9H15N — CID 130529058

IUPAC4-methyl-3-propan-2-ylpent-2-enenitrile
SMILESCC(C)C(=CC#N)C(C)C
InChIInChI=1S/C9H15N/c1-7(2)9(5-6-10)8(3)4/h5,7-8H,1-4H3
InChIKeyICPIOMKACATLMF-UHFFFAOYSA-N
MW137.23 g/mol
LogP2.75
Rot. Bonds2

About 4-methyl-3-propan-2-ylpent-2-enenitrile

4-methyl-3-propan-2-ylpent-2-enenitrile (PubChem CID 130529058) has the molecular formula C9H15N and a molecular weight of 137.23 g/mol. Its IUPAC name is 4-methyl-3-propan-2-ylpent-2-enenitrile.

Molecular Properties

Compound Name4-methyl-3-propan-2-ylpent-2-enenitrile
PubChem CID130529058
Molecular FormulaC9H15N
Molecular Weight137.23 g/mol
Exact Mass137.12
IUPAC Name4-methyl-3-propan-2-ylpent-2-enenitrile
SMILESCC(C)C(=CC#N)C(C)C
InChIInChI=1S/C9H15N/c1-7(2)9(5-6-10)8(3)4/h5,7-8H,1-4H3
InChIKeyICPIOMKACATLMF-UHFFFAOYSA-N
XLogP2.75
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.23
LogP ≤ 52.75
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-methyl-3-propan-2-ylpent-2-enenitrile?
The IUPAC name of 4-methyl-3-propan-2-ylpent-2-enenitrile (CID 130529058) is 4-methyl-3-propan-2-ylpent-2-enenitrile.
What is the SMILES notation for 4-methyl-3-propan-2-ylpent-2-enenitrile?
The canonical SMILES for 4-methyl-3-propan-2-ylpent-2-enenitrile is CC(C)C(=CC#N)C(C)C.
What is the InChIKey of 4-methyl-3-propan-2-ylpent-2-enenitrile?
The InChIKey is ICPIOMKACATLMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N/c1-7(2)9(5-6-10)8(3)4/h5,7-8H,1-4H3.
What are the key properties of 4-methyl-3-propan-2-ylpent-2-enenitrile?
4-methyl-3-propan-2-ylpent-2-enenitrile has a molecular weight of 137.23 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 4-methyl-3-propan-2-ylpent-2-enenitrile is sourced from PubChem (CID 130529058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).