2-propanoyl-3,4-dihydro-1H-isoquinoline-1-carbonitrile

C13H14N2O — CID 2946092

IUPAC2-propanoyl-3,4-dihydro-1H-isoquinoline-1-carbonitrile
SMILESCCC(=O)N1CCc2ccccc2C1C#N
InChIInChI=1S/C13H14N2O/c1-2-13(16)15-8-7-10-5-3-4-6-11(10)12(15)9-14/h3-6,12H,2,7-8H2,1H3
InChIKeyLGQXFHDNYCTHHE-UHFFFAOYSA-N
MW214.27 g/mol
LogP2.05
Rot. Bonds1

About 2-propanoyl-3,4-dihydro-1H-isoquinoline-1-carbonitrile

2-propanoyl-3,4-dihydro-1H-isoquinoline-1-carbonitrile (PubChem CID 2946092) has the molecular formula C13H14N2O and a molecular weight of 214.27 g/mol. Its IUPAC name is 2-propanoyl-3,4-dihydro-1H-isoquinoline-1-carbonitrile.

Molecular Properties

Compound Name2-propanoyl-3,4-dihydro-1H-isoquinoline-1-carbonitrile
PubChem CID2946092
Molecular FormulaC13H14N2O
Molecular Weight214.27 g/mol
Exact Mass214.11
IUPAC Name2-propanoyl-3,4-dihydro-1H-isoquinoline-1-carbonitrile
SMILESCCC(=O)N1CCc2ccccc2C1C#N
InChIInChI=1S/C13H14N2O/c1-2-13(16)15-8-7-10-5-3-4-6-11(10)12(15)9-14/h3-6,12H,2,7-8H2,1H3
InChIKeyLGQXFHDNYCTHHE-UHFFFAOYSA-N
XLogP2.05
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.27
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4,6-Dimethyl-1-(2-methylbenzyl)-2-oxo-1,2-dihydropyridine-3-carbonitrile
CID 5000326
10-Methyl-1,4-dihydro-1,4-(epiminomethano)naphthalen-9-one
CID 429398
2-benzoyl-3,4-dihydro-1H-isoquinoline-1-carbonitrile
CID 271414
2-Methyl-1,2,3,4-tetrahydroisoquinolin-3-one
CID 11286623
3-Methyl-1-[4-(2-methyl-benzyl)-piperazin-1-yl]-butan-1-one
CID 773338
2-(Trifluoroacetyl)-1,2,3,4-tetrahydroisoquinoline
CID 615216
2-(Cyclohexylcarbonyl)-1,2,3,4-tetrahydro-1-isoquinolinecarbonitrile
CID 2946821
N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methylacetamide
CID 14107038
N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N,3-dimethylbutanamide
CID 14107044
1-[1-(2,2-Diphenylethyl)-3,4-dihydroisoquinolin-2(1H)-yl]ethan-1-one
CID 44396149
N-(trans-4-(2-(3,4-Dihydroisoquinolin-2(1H)-yl)ethyl)cyclohexyl)acetamide
CID 72736197
4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(3-methylbutyl)-2-oxopyridine-3-carbonitrile
CID 118714736

Frequently Asked Questions

What is the IUPAC name of 2-propanoyl-3,4-dihydro-1H-isoquinoline-1-carbonitrile?
The IUPAC name of 2-propanoyl-3,4-dihydro-1H-isoquinoline-1-carbonitrile (CID 2946092) is 2-propanoyl-3,4-dihydro-1H-isoquinoline-1-carbonitrile.
What is the SMILES notation for 2-propanoyl-3,4-dihydro-1H-isoquinoline-1-carbonitrile?
The canonical SMILES for 2-propanoyl-3,4-dihydro-1H-isoquinoline-1-carbonitrile is CCC(=O)N1CCc2ccccc2C1C#N.
What is the InChIKey of 2-propanoyl-3,4-dihydro-1H-isoquinoline-1-carbonitrile?
The InChIKey is LGQXFHDNYCTHHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O/c1-2-13(16)15-8-7-10-5-3-4-6-11(10)12(15)9-14/h3-6,12H,2,7-8H2,1H3.
What are the key properties of 2-propanoyl-3,4-dihydro-1H-isoquinoline-1-carbonitrile?
2-propanoyl-3,4-dihydro-1H-isoquinoline-1-carbonitrile has a molecular weight of 214.27 g/mol, XLogP of 2.05, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propanoyl-3,4-dihydro-1H-isoquinoline-1-carbonitrile is sourced from PubChem (CID 2946092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).