3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)benzonitrile

C17H20N2O — CID 17498248

IUPAC3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)benzonitrile
SMILESN#Cc1cccc(C(=O)N2CCCC3CCCCC32)c1
InChIInChI=1S/C17H20N2O/c18-12-13-5-3-7-15(11-13)17(20)19-10-4-8-14-6-1-2-9-16(14)19/h3,5,7,11,14,16H,1-2,4,6,8-10H2
InChIKeyALKYQNXMBOFWRU-UHFFFAOYSA-N
MW268.36 g/mol
LogP3.35
Rot. Bonds1

About 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)benzonitrile

3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)benzonitrile (PubChem CID 17498248) has the molecular formula C17H20N2O and a molecular weight of 268.36 g/mol. Its IUPAC name is 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)benzonitrile.

Molecular Properties

Compound Name3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)benzonitrile
PubChem CID17498248
Molecular FormulaC17H20N2O
Molecular Weight268.36 g/mol
Exact Mass268.16
IUPAC Name3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)benzonitrile
SMILESN#Cc1cccc(C(=O)N2CCCC3CCCCC32)c1
InChIInChI=1S/C17H20N2O/c18-12-13-5-3-7-15(11-13)17(20)19-10-4-8-14-6-1-2-9-16(14)19/h3,5,7,11,14,16H,1-2,4,6,8-10H2
InChIKeyALKYQNXMBOFWRU-UHFFFAOYSA-N
XLogP3.35
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 129428393
3-[(2S)-2-methylpiperidine-1-carbonyl]benzonitrile
CID 2553523
3-(2-formylpyrrolidine-1-carbonyl)benzonitrile
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3-(2,3-dimethylpiperidine-1-carbonyl)benzonitrile
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2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-[3-(3-hydroxyprop-1-ynyl)phenyl]methanone
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3-[2-(3,5-dimethylphenyl)pyrrolidine-1-carbonyl]benzonitrile
CID 86951387
(3-aminophenyl)-(2-cyclohexylpyrrolidin-1-yl)methanone;hydrochloride
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3-[(2R)-2-phenacylpyrrolidine-1-carbonyl]benzonitrile
CID 97041924
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[3-(chloromethyl)phenyl]methanone
CID 43628135
3-[2-(1H-pyrrol-2-yl)pyrrolidine-1-carbonyl]benzonitrile
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(2R)-1-(3-cyanobenzoyl)-N,N-diethylpyrrolidine-2-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)benzonitrile?
The IUPAC name of 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)benzonitrile (CID 17498248) is 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)benzonitrile.
What is the SMILES notation for 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)benzonitrile?
The canonical SMILES for 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)benzonitrile is N#Cc1cccc(C(=O)N2CCCC3CCCCC32)c1.
What is the InChIKey of 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)benzonitrile?
The InChIKey is ALKYQNXMBOFWRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O/c18-12-13-5-3-7-15(11-13)17(20)19-10-4-8-14-6-1-2-9-16(14)19/h3,5,7,11,14,16H,1-2,4,6,8-10H2.
What are the key properties of 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)benzonitrile?
3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)benzonitrile has a molecular weight of 268.36 g/mol, XLogP of 3.35, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)benzonitrile is sourced from PubChem (CID 17498248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).