(E)-2-propan-2-ylbut-2-enenitrile

C7H11N — CID 145155046

IUPAC(E)-2-propan-2-ylbut-2-enenitrile
SMILESC/C=C(/C#N)C(C)C
InChIInChI=1S/C7H11N/c1-4-7(5-8)6(2)3/h4,6H,1-3H3/b7-4-
InChIKeyBGJLOOGPZREGKL-DAXSKMNVSA-N
MW109.17 g/mol
LogP2.11
Rot. Bonds1

About (E)-2-propan-2-ylbut-2-enenitrile

(E)-2-propan-2-ylbut-2-enenitrile (PubChem CID 145155046) has the molecular formula C7H11N and a molecular weight of 109.17 g/mol. Its IUPAC name is (E)-2-propan-2-ylbut-2-enenitrile.

Molecular Properties

Compound Name(E)-2-propan-2-ylbut-2-enenitrile
PubChem CID145155046
Molecular FormulaC7H11N
Molecular Weight109.17 g/mol
Exact Mass109.09
IUPAC Name(E)-2-propan-2-ylbut-2-enenitrile
SMILESC/C=C(/C#N)C(C)C
InChIInChI=1S/C7H11N/c1-4-7(5-8)6(2)3/h4,6H,1-3H3/b7-4-
InChIKeyBGJLOOGPZREGKL-DAXSKMNVSA-N
XLogP2.11
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
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 (E)-2-propan-2-ylbut-2-enenitrile?
The IUPAC name of (E)-2-propan-2-ylbut-2-enenitrile (CID 145155046) is (E)-2-propan-2-ylbut-2-enenitrile.
What is the SMILES notation for (E)-2-propan-2-ylbut-2-enenitrile?
The canonical SMILES for (E)-2-propan-2-ylbut-2-enenitrile is C/C=C(/C#N)C(C)C.
What is the InChIKey of (E)-2-propan-2-ylbut-2-enenitrile?
The InChIKey is BGJLOOGPZREGKL-DAXSKMNVSA-N. The full InChI is InChI=1S/C7H11N/c1-4-7(5-8)6(2)3/h4,6H,1-3H3/b7-4-.
What are the key properties of (E)-2-propan-2-ylbut-2-enenitrile?
(E)-2-propan-2-ylbut-2-enenitrile has a molecular weight of 109.17 g/mol, XLogP of 2.11, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-propan-2-ylbut-2-enenitrile is sourced from PubChem (CID 145155046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).