2-[[(6-fluoro-2-oxo-3,4-dihydro-1H-quinolin-8-yl)amino]methylidene]propanedinitrile

C13H9FN4O — CID 168544192

IUPAC2-[[(6-fluoro-2-oxo-3,4-dihydro-1H-quinolin-8-yl)amino]methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1cc(F)cc2c1NC(=O)CC2
InChIInChI=1S/C13H9FN4O/c14-10-3-9-1-2-12(19)18-13(9)11(4-10)17-7-8(5-15)6-16/h3-4,7,17H,1-2H2,(H,18,19)
InChIKeySLNICMZESUMPAT-UHFFFAOYSA-N
MW256.24 g/mol
LogP2.05
Rot. Bonds2

About 2-[[(6-fluoro-2-oxo-3,4-dihydro-1H-quinolin-8-yl)amino]methylidene]propanedinitrile

2-[[(6-fluoro-2-oxo-3,4-dihydro-1H-quinolin-8-yl)amino]methylidene]propanedinitrile (PubChem CID 168544192) has the molecular formula C13H9FN4O and a molecular weight of 256.24 g/mol. Its IUPAC name is 2-[[(6-fluoro-2-oxo-3,4-dihydro-1H-quinolin-8-yl)amino]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[(6-fluoro-2-oxo-3,4-dihydro-1H-quinolin-8-yl)amino]methylidene]propanedinitrile
PubChem CID168544192
Molecular FormulaC13H9FN4O
Molecular Weight256.24 g/mol
Exact Mass256.08
IUPAC Name2-[[(6-fluoro-2-oxo-3,4-dihydro-1H-quinolin-8-yl)amino]methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1cc(F)cc2c1NC(=O)CC2
InChIInChI=1S/C13H9FN4O/c14-10-3-9-1-2-12(19)18-13(9)11(4-10)17-7-8(5-15)6-16/h3-4,7,17H,1-2H2,(H,18,19)
InChIKeySLNICMZESUMPAT-UHFFFAOYSA-N
XLogP2.05
TPSA88.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.24
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-fluoro-2-oxo-3,4-dihydro-1H-quinoline-8-carboxylic acid
CID 82104959
N-(6-methyl-2-oxo-3,4-dihydro-1H-quinolin-8-yl)formamide
CID 168651382
(3aR,6aS)-N-(6-fluoro-2-oxo-3,4-dihydro-1H-quinolin-8-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide;hydrochloride
CID 154900986
N-(6-fluoro-2-oxo-3,4-dihydro-1H-quinolin-8-yl)-4-methyl-3,6-dihydro-2H-pyridine-1-carboxamide
CID 72839739
2-[(5-fluoro-2-hydroxyanilino)methylidene]propanedinitrile
CID 168541263
6-fluoro-8-nitro-3,4-dihydro-1H-quinolin-2-one
CID 51138330
2-[(2-chloro-5-fluoroanilino)methylidene]propanedinitrile
CID 168511631
6-fluoro-8-(1-hydroxypropyl)-3,4-dihydro-1H-quinolin-2-one
CID 82174262
2-[(3-bicyclo[4.2.0]octa-1(6),2,4-trienylamino)methylidene]propanedinitrile
CID 168541781
N-(6-fluoro-2-oxo-3,4-dihydro-1H-quinolin-8-yl)-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)propanamide
CID 70787728
(3R)-3-(3,5-dimethylpyrazol-1-yl)-N-(6-fluoro-2-oxo-3,4-dihydro-1H-quinolin-8-yl)pyrrolidine-1-carboxamide
CID 126432771
2-[[5-fluoro-2-methoxy-3-(trifluoromethyl)anilino]methylidene]propanedinitrile
CID 168544118

Frequently Asked Questions

What is the IUPAC name of 2-[[(6-fluoro-2-oxo-3,4-dihydro-1H-quinolin-8-yl)amino]methylidene]propanedinitrile?
The IUPAC name of 2-[[(6-fluoro-2-oxo-3,4-dihydro-1H-quinolin-8-yl)amino]methylidene]propanedinitrile (CID 168544192) is 2-[[(6-fluoro-2-oxo-3,4-dihydro-1H-quinolin-8-yl)amino]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[(6-fluoro-2-oxo-3,4-dihydro-1H-quinolin-8-yl)amino]methylidene]propanedinitrile?
The canonical SMILES for 2-[[(6-fluoro-2-oxo-3,4-dihydro-1H-quinolin-8-yl)amino]methylidene]propanedinitrile is N#CC(C#N)=CNc1cc(F)cc2c1NC(=O)CC2.
What is the InChIKey of 2-[[(6-fluoro-2-oxo-3,4-dihydro-1H-quinolin-8-yl)amino]methylidene]propanedinitrile?
The InChIKey is SLNICMZESUMPAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9FN4O/c14-10-3-9-1-2-12(19)18-13(9)11(4-10)17-7-8(5-15)6-16/h3-4,7,17H,1-2H2,(H,18,19).
What are the key properties of 2-[[(6-fluoro-2-oxo-3,4-dihydro-1H-quinolin-8-yl)amino]methylidene]propanedinitrile?
2-[[(6-fluoro-2-oxo-3,4-dihydro-1H-quinolin-8-yl)amino]methylidene]propanedinitrile has a molecular weight of 256.24 g/mol, XLogP of 2.05, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(6-fluoro-2-oxo-3,4-dihydro-1H-quinolin-8-yl)amino]methylidene]propanedinitrile is sourced from PubChem (CID 168544192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).