(2E)-4,4-dimethyl-2-[(1-methylcyclopropyl)methylidene]-3-oxopentanenitrile

C12H17NO — CID 131972873

IUPAC(2E)-4,4-dimethyl-2-[(1-methylcyclopropyl)methylidene]-3-oxopentanenitrile
SMILESCC1(/C=C(\C#N)C(=O)C(C)(C)C)CC1
InChIInChI=1S/C12H17NO/c1-11(2,3)10(14)9(8-13)7-12(4)5-6-12/h7H,5-6H2,1-4H3/b9-7+
InChIKeyHYICDYDIOPEFNI-VQHVLOKHSA-N
MW191.27 g/mol
LogP2.85
Rot. Bonds2

About (2E)-4,4-dimethyl-2-[(1-methylcyclopropyl)methylidene]-3-oxopentanenitrile

(2E)-4,4-dimethyl-2-[(1-methylcyclopropyl)methylidene]-3-oxopentanenitrile (PubChem CID 131972873) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is (2E)-4,4-dimethyl-2-[(1-methylcyclopropyl)methylidene]-3-oxopentanenitrile.

Molecular Properties

Compound Name(2E)-4,4-dimethyl-2-[(1-methylcyclopropyl)methylidene]-3-oxopentanenitrile
PubChem CID131972873
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Name(2E)-4,4-dimethyl-2-[(1-methylcyclopropyl)methylidene]-3-oxopentanenitrile
SMILESCC1(/C=C(\C#N)C(=O)C(C)(C)C)CC1
InChIInChI=1S/C12H17NO/c1-11(2,3)10(14)9(8-13)7-12(4)5-6-12/h7H,5-6H2,1-4H3/b9-7+
InChIKeyHYICDYDIOPEFNI-VQHVLOKHSA-N
XLogP2.85
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-4,4-dimethyl-2-[(1-methylcyclopropyl)methylidene]-3-oxopentanenitrile?
The IUPAC name of (2E)-4,4-dimethyl-2-[(1-methylcyclopropyl)methylidene]-3-oxopentanenitrile (CID 131972873) is (2E)-4,4-dimethyl-2-[(1-methylcyclopropyl)methylidene]-3-oxopentanenitrile.
What is the SMILES notation for (2E)-4,4-dimethyl-2-[(1-methylcyclopropyl)methylidene]-3-oxopentanenitrile?
The canonical SMILES for (2E)-4,4-dimethyl-2-[(1-methylcyclopropyl)methylidene]-3-oxopentanenitrile is CC1(/C=C(\C#N)C(=O)C(C)(C)C)CC1.
What is the InChIKey of (2E)-4,4-dimethyl-2-[(1-methylcyclopropyl)methylidene]-3-oxopentanenitrile?
The InChIKey is HYICDYDIOPEFNI-VQHVLOKHSA-N. The full InChI is InChI=1S/C12H17NO/c1-11(2,3)10(14)9(8-13)7-12(4)5-6-12/h7H,5-6H2,1-4H3/b9-7+.
What are the key properties of (2E)-4,4-dimethyl-2-[(1-methylcyclopropyl)methylidene]-3-oxopentanenitrile?
(2E)-4,4-dimethyl-2-[(1-methylcyclopropyl)methylidene]-3-oxopentanenitrile has a molecular weight of 191.27 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-4,4-dimethyl-2-[(1-methylcyclopropyl)methylidene]-3-oxopentanenitrile is sourced from PubChem (CID 131972873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).