2-[(3Z)-3-[(2E)-3-fluorohexa-2,5-dienylidene]-1,2-dihydropyrrol-4-yl]-2-methylpropanenitrile

C14H17FN2 — CID 155149119

IUPAC2-[(3Z)-3-[(2E)-3-fluorohexa-2,5-dienylidene]-1,2-dihydropyrrol-4-yl]-2-methylpropanenitrile
SMILESC=CC/C(F)=C\C=C1/CNC=C1C(C)(C)C#N
InChIInChI=1S/C14H17FN2/c1-4-5-12(15)7-6-11-8-17-9-13(11)14(2,3)10-16/h4,6-7,9,17H,1,5,8H2,2-3H3/b11-6+,12-7+
InChIKeyOVZWQNKPRMBJGB-GNXRPPCSSA-N
MW232.30 g/mol
LogP3.38
Rot. Bonds4

About 2-[(3Z)-3-[(2E)-3-fluorohexa-2,5-dienylidene]-1,2-dihydropyrrol-4-yl]-2-methylpropanenitrile

2-[(3Z)-3-[(2E)-3-fluorohexa-2,5-dienylidene]-1,2-dihydropyrrol-4-yl]-2-methylpropanenitrile (PubChem CID 155149119) has the molecular formula C14H17FN2 and a molecular weight of 232.30 g/mol. Its IUPAC name is 2-[(3Z)-3-[(2E)-3-fluorohexa-2,5-dienylidene]-1,2-dihydropyrrol-4-yl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[(3Z)-3-[(2E)-3-fluorohexa-2,5-dienylidene]-1,2-dihydropyrrol-4-yl]-2-methylpropanenitrile
PubChem CID155149119
Molecular FormulaC14H17FN2
Molecular Weight232.30 g/mol
Exact Mass232.14
IUPAC Name2-[(3Z)-3-[(2E)-3-fluorohexa-2,5-dienylidene]-1,2-dihydropyrrol-4-yl]-2-methylpropanenitrile
SMILESC=CC/C(F)=C\C=C1/CNC=C1C(C)(C)C#N
InChIInChI=1S/C14H17FN2/c1-4-5-12(15)7-6-11-8-17-9-13(11)14(2,3)10-16/h4,6-7,9,17H,1,5,8H2,2-3H3/b11-6+,12-7+
InChIKeyOVZWQNKPRMBJGB-GNXRPPCSSA-N
XLogP3.38
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.30
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3Z)-3-[(2E)-3-fluorohexa-2,5-dienylidene]-1,2-dihydropyrrol-4-yl]-2-methylpropanenitrile?
The IUPAC name of 2-[(3Z)-3-[(2E)-3-fluorohexa-2,5-dienylidene]-1,2-dihydropyrrol-4-yl]-2-methylpropanenitrile (CID 155149119) is 2-[(3Z)-3-[(2E)-3-fluorohexa-2,5-dienylidene]-1,2-dihydropyrrol-4-yl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[(3Z)-3-[(2E)-3-fluorohexa-2,5-dienylidene]-1,2-dihydropyrrol-4-yl]-2-methylpropanenitrile?
The canonical SMILES for 2-[(3Z)-3-[(2E)-3-fluorohexa-2,5-dienylidene]-1,2-dihydropyrrol-4-yl]-2-methylpropanenitrile is C=CC/C(F)=C\C=C1/CNC=C1C(C)(C)C#N.
What is the InChIKey of 2-[(3Z)-3-[(2E)-3-fluorohexa-2,5-dienylidene]-1,2-dihydropyrrol-4-yl]-2-methylpropanenitrile?
The InChIKey is OVZWQNKPRMBJGB-GNXRPPCSSA-N. The full InChI is InChI=1S/C14H17FN2/c1-4-5-12(15)7-6-11-8-17-9-13(11)14(2,3)10-16/h4,6-7,9,17H,1,5,8H2,2-3H3/b11-6+,12-7+.
What are the key properties of 2-[(3Z)-3-[(2E)-3-fluorohexa-2,5-dienylidene]-1,2-dihydropyrrol-4-yl]-2-methylpropanenitrile?
2-[(3Z)-3-[(2E)-3-fluorohexa-2,5-dienylidene]-1,2-dihydropyrrol-4-yl]-2-methylpropanenitrile has a molecular weight of 232.30 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3Z)-3-[(2E)-3-fluorohexa-2,5-dienylidene]-1,2-dihydropyrrol-4-yl]-2-methylpropanenitrile is sourced from PubChem (CID 155149119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).