4-(7-fluoro-2-oxo-3,4-dihydroquinolin-1-yl)butanenitrile

C13H13FN2O — CID 43243930

IUPAC4-(7-fluoro-2-oxo-3,4-dihydroquinolin-1-yl)butanenitrile
SMILESN#CCCCN1C(=O)CCc2ccc(F)cc21
InChIInChI=1S/C13H13FN2O/c14-11-5-3-10-4-6-13(17)16(12(10)9-11)8-2-1-7-15/h3,5,9H,1-2,4,6,8H2
InChIKeyUGMKFSMPYLHGBD-UHFFFAOYSA-N
MW232.26 g/mol
LogP2.41
Rot. Bonds3

About 4-(7-fluoro-2-oxo-3,4-dihydroquinolin-1-yl)butanenitrile

4-(7-fluoro-2-oxo-3,4-dihydroquinolin-1-yl)butanenitrile (PubChem CID 43243930) has the molecular formula C13H13FN2O and a molecular weight of 232.26 g/mol. Its IUPAC name is 4-(7-fluoro-2-oxo-3,4-dihydroquinolin-1-yl)butanenitrile.

Molecular Properties

Compound Name4-(7-fluoro-2-oxo-3,4-dihydroquinolin-1-yl)butanenitrile
PubChem CID43243930
Molecular FormulaC13H13FN2O
Molecular Weight232.26 g/mol
Exact Mass232.10
IUPAC Name4-(7-fluoro-2-oxo-3,4-dihydroquinolin-1-yl)butanenitrile
SMILESN#CCCCN1C(=O)CCc2ccc(F)cc21
InChIInChI=1S/C13H13FN2O/c14-11-5-3-10-4-6-13(17)16(12(10)9-11)8-2-1-7-15/h3,5,9H,1-2,4,6,8H2
InChIKeyUGMKFSMPYLHGBD-UHFFFAOYSA-N
XLogP2.41
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.26
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(7-fluoro-2-oxo-3,4-dihydroquinolin-1-yl)butanenitrile?
The IUPAC name of 4-(7-fluoro-2-oxo-3,4-dihydroquinolin-1-yl)butanenitrile (CID 43243930) is 4-(7-fluoro-2-oxo-3,4-dihydroquinolin-1-yl)butanenitrile.
What is the SMILES notation for 4-(7-fluoro-2-oxo-3,4-dihydroquinolin-1-yl)butanenitrile?
The canonical SMILES for 4-(7-fluoro-2-oxo-3,4-dihydroquinolin-1-yl)butanenitrile is N#CCCCN1C(=O)CCc2ccc(F)cc21.
What is the InChIKey of 4-(7-fluoro-2-oxo-3,4-dihydroquinolin-1-yl)butanenitrile?
The InChIKey is UGMKFSMPYLHGBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O/c14-11-5-3-10-4-6-13(17)16(12(10)9-11)8-2-1-7-15/h3,5,9H,1-2,4,6,8H2.
What are the key properties of 4-(7-fluoro-2-oxo-3,4-dihydroquinolin-1-yl)butanenitrile?
4-(7-fluoro-2-oxo-3,4-dihydroquinolin-1-yl)butanenitrile has a molecular weight of 232.26 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-fluoro-2-oxo-3,4-dihydroquinolin-1-yl)butanenitrile is sourced from PubChem (CID 43243930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).