(2E)-2-[(2,2-dimethylcyclopropyl)methylidene]-3-methylbutanenitrile

C11H17N — CID 89273892

IUPAC(2E)-2-[(2,2-dimethylcyclopropyl)methylidene]-3-methylbutanenitrile
SMILESCC(C)/C(C#N)=C\C1CC1(C)C
InChIInChI=1S/C11H17N/c1-8(2)9(7-12)5-10-6-11(10,3)4/h5,8,10H,6H2,1-4H3/b9-5-
InChIKeyXNAUPEZKCOYYCN-UITAMQMPSA-N
MW163.26 g/mol
LogP3.14
Rot. Bonds2

About (2E)-2-[(2,2-dimethylcyclopropyl)methylidene]-3-methylbutanenitrile

(2E)-2-[(2,2-dimethylcyclopropyl)methylidene]-3-methylbutanenitrile (PubChem CID 89273892) has the molecular formula C11H17N and a molecular weight of 163.26 g/mol. Its IUPAC name is (2E)-2-[(2,2-dimethylcyclopropyl)methylidene]-3-methylbutanenitrile.

Molecular Properties

Compound Name(2E)-2-[(2,2-dimethylcyclopropyl)methylidene]-3-methylbutanenitrile
PubChem CID89273892
Molecular FormulaC11H17N
Molecular Weight163.26 g/mol
Exact Mass163.14
IUPAC Name(2E)-2-[(2,2-dimethylcyclopropyl)methylidene]-3-methylbutanenitrile
SMILESCC(C)/C(C#N)=C\C1CC1(C)C
InChIInChI=1S/C11H17N/c1-8(2)9(7-12)5-10-6-11(10,3)4/h5,8,10H,6H2,1-4H3/b9-5-
InChIKeyXNAUPEZKCOYYCN-UITAMQMPSA-N
XLogP3.14
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.26
LogP ≤ 53.14
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 (2E)-2-[(2,2-dimethylcyclopropyl)methylidene]-3-methylbutanenitrile?
The IUPAC name of (2E)-2-[(2,2-dimethylcyclopropyl)methylidene]-3-methylbutanenitrile (CID 89273892) is (2E)-2-[(2,2-dimethylcyclopropyl)methylidene]-3-methylbutanenitrile.
What is the SMILES notation for (2E)-2-[(2,2-dimethylcyclopropyl)methylidene]-3-methylbutanenitrile?
The canonical SMILES for (2E)-2-[(2,2-dimethylcyclopropyl)methylidene]-3-methylbutanenitrile is CC(C)/C(C#N)=C\C1CC1(C)C.
What is the InChIKey of (2E)-2-[(2,2-dimethylcyclopropyl)methylidene]-3-methylbutanenitrile?
The InChIKey is XNAUPEZKCOYYCN-UITAMQMPSA-N. The full InChI is InChI=1S/C11H17N/c1-8(2)9(7-12)5-10-6-11(10,3)4/h5,8,10H,6H2,1-4H3/b9-5-.
What are the key properties of (2E)-2-[(2,2-dimethylcyclopropyl)methylidene]-3-methylbutanenitrile?
(2E)-2-[(2,2-dimethylcyclopropyl)methylidene]-3-methylbutanenitrile has a molecular weight of 163.26 g/mol, XLogP of 3.14, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(2,2-dimethylcyclopropyl)methylidene]-3-methylbutanenitrile is sourced from PubChem (CID 89273892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).