2-(cyclopropanecarbonyl)-3-(4-fluoroanilino)prop-2-enenitrile

C13H11FN2O — CID 4673475

IUPAC2-(cyclopropanecarbonyl)-3-(4-fluoroanilino)prop-2-enenitrile
SMILESN#CC(=CNc1ccc(F)cc1)C(=O)C1CC1
InChIInChI=1S/C13H11FN2O/c14-11-3-5-12(6-4-11)16-8-10(7-15)13(17)9-1-2-9/h3-6,8-9,16H,1-2H2
InChIKeyHZBHZVSXZFCDJC-UHFFFAOYSA-N
MW230.24 g/mol
LogP2.62
Rot. Bonds4

About 2-(cyclopropanecarbonyl)-3-(4-fluoroanilino)prop-2-enenitrile

2-(cyclopropanecarbonyl)-3-(4-fluoroanilino)prop-2-enenitrile (PubChem CID 4673475) has the molecular formula C13H11FN2O and a molecular weight of 230.24 g/mol. Its IUPAC name is 2-(cyclopropanecarbonyl)-3-(4-fluoroanilino)prop-2-enenitrile.

Molecular Properties

Compound Name2-(cyclopropanecarbonyl)-3-(4-fluoroanilino)prop-2-enenitrile
PubChem CID4673475
Molecular FormulaC13H11FN2O
Molecular Weight230.24 g/mol
Exact Mass230.09
IUPAC Name2-(cyclopropanecarbonyl)-3-(4-fluoroanilino)prop-2-enenitrile
SMILESN#CC(=CNc1ccc(F)cc1)C(=O)C1CC1
InChIInChI=1S/C13H11FN2O/c14-11-3-5-12(6-4-11)16-8-10(7-15)13(17)9-1-2-9/h3-6,8-9,16H,1-2H2
InChIKeyHZBHZVSXZFCDJC-UHFFFAOYSA-N
XLogP2.62
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.24
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-(cyclopropanecarbonyl)-3-(4-fluoroanilino)prop-2-enenitrile?
The IUPAC name of 2-(cyclopropanecarbonyl)-3-(4-fluoroanilino)prop-2-enenitrile (CID 4673475) is 2-(cyclopropanecarbonyl)-3-(4-fluoroanilino)prop-2-enenitrile.
What is the SMILES notation for 2-(cyclopropanecarbonyl)-3-(4-fluoroanilino)prop-2-enenitrile?
The canonical SMILES for 2-(cyclopropanecarbonyl)-3-(4-fluoroanilino)prop-2-enenitrile is N#CC(=CNc1ccc(F)cc1)C(=O)C1CC1.
What is the InChIKey of 2-(cyclopropanecarbonyl)-3-(4-fluoroanilino)prop-2-enenitrile?
The InChIKey is HZBHZVSXZFCDJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN2O/c14-11-3-5-12(6-4-11)16-8-10(7-15)13(17)9-1-2-9/h3-6,8-9,16H,1-2H2.
What are the key properties of 2-(cyclopropanecarbonyl)-3-(4-fluoroanilino)prop-2-enenitrile?
2-(cyclopropanecarbonyl)-3-(4-fluoroanilino)prop-2-enenitrile has a molecular weight of 230.24 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropanecarbonyl)-3-(4-fluoroanilino)prop-2-enenitrile is sourced from PubChem (CID 4673475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).