(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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Related Compounds

ethyl (Z)-2-cyano-3-(1-methylcyclopropyl)prop-2-enoate
CID 68868890
(2E,4E)-5-[bis(cyanomethyl)amino]-2-(2,2-dimethylpropanoyl)penta-2,4-dienenitrile
CID 88530848
2-(anilinomethylidene)-4,4-dimethyl-3-oxopentanenitrile
CID 4069487
(Z)-2-(2,2-dimethylpropanoyl)non-2-en-4-ynenitrile
CID 166438409
(2Z)-2-[(4-methoxyphenyl)methylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 2324707
4,4-dimethyl-3-oxo-2-[(4-phenylphenyl)methylidene]pentanenitrile
CID 4797225
(2Z)-2-[[4-(azepan-1-yl)phenyl]methylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 56777682
tert-butyl 2-cyanopenta-2,4-dienoate
CID 57006848
(2E)-2-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 6128855
4,4-dimethyl-2-(naphthalen-2-ylmethylidene)-3-oxopentanenitrile
CID 4099815
4,4-dimethyl-3-oxo-2-(pyridin-3-ylmethylidene)pentanenitrile
CID 4987027
(2E)-2-[(3,4-dimethoxyphenyl)methylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 6116921

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).