3-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropanenitrile

C13H13FN2O — CID 4107945

IUPAC3-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropanenitrile
SMILESCC1CCc2cc(F)ccc2N1C(=O)CC#N
InChIInChI=1S/C13H13FN2O/c1-9-2-3-10-8-11(14)4-5-12(10)16(9)13(17)6-7-15/h4-5,8-9H,2-3,6H2,1H3
InChIKeyDIVCMZMDWFVRBE-UHFFFAOYSA-N
MW232.26 g/mol
LogP2.41
Rot. Bonds1

About 3-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropanenitrile

3-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropanenitrile (PubChem CID 4107945) has the molecular formula C13H13FN2O and a molecular weight of 232.26 g/mol. Its IUPAC name is 3-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropanenitrile
PubChem CID4107945
Molecular FormulaC13H13FN2O
Molecular Weight232.26 g/mol
Exact Mass232.10
IUPAC Name3-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropanenitrile
SMILESCC1CCc2cc(F)ccc2N1C(=O)CC#N
InChIInChI=1S/C13H13FN2O/c1-9-2-3-10-8-11(14)4-5-12(10)16(9)13(17)6-7-15/h4-5,8-9H,2-3,6H2,1H3
InChIKeyDIVCMZMDWFVRBE-UHFFFAOYSA-N
XLogP2.41
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
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

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Related Compounds

1-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)heptan-1-one
CID 5220666
2-(4-chlorophenyl)-1-[(2R)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 40591218
[3-(6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)phenyl]-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 4200957
2-[2-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]isoindole-1,3-dione
CID 2932548
(3,4-dichlorophenyl)-[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]methanone
CID 873798
(3,5-dimethoxyphenyl)-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 646590
2-(3,4-dimethoxyphenyl)-1-[(2R)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 40599402
3-(6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)pyrazine-2-carboxylic acid
CID 19154792
(2,5-dichlorophenyl)-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 4181075
(2,6-dimethoxyphenyl)-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 19685239
1-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-(4-methylphenyl)prop-2-en-1-one
CID 3648502
N-ethyl-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbothioamide
CID 19654814

Frequently Asked Questions

What is the IUPAC name of 3-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropanenitrile?
The IUPAC name of 3-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropanenitrile (CID 4107945) is 3-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropanenitrile.
What is the SMILES notation for 3-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropanenitrile?
The canonical SMILES for 3-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropanenitrile is CC1CCc2cc(F)ccc2N1C(=O)CC#N.
What is the InChIKey of 3-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropanenitrile?
The InChIKey is DIVCMZMDWFVRBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O/c1-9-2-3-10-8-11(14)4-5-12(10)16(9)13(17)6-7-15/h4-5,8-9H,2-3,6H2,1H3.
What are the key properties of 3-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropanenitrile?
3-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropanenitrile has a molecular weight of 232.26 g/mol, XLogP of 2.41, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropanenitrile is sourced from PubChem (CID 4107945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).