N-(cyanomethyl)-2-(1-oxo-3,4-dihydroisoquinolin-2-yl)acetamide

C13H13N3O2 — CID 104501238

IUPACN-(cyanomethyl)-2-(1-oxo-3,4-dihydroisoquinolin-2-yl)acetamide
SMILESN#CCNC(=O)CN1CCc2ccccc2C1=O
InChIInChI=1S/C13H13N3O2/c14-6-7-15-12(17)9-16-8-5-10-3-1-2-4-11(10)13(16)18/h1-4H,5,7-9H2,(H,15,17)
InChIKeyRJYRXYIFCWFJHZ-UHFFFAOYSA-N
MW243.27 g/mol
LogP0.32
Rot. Bonds3

About N-(cyanomethyl)-2-(1-oxo-3,4-dihydroisoquinolin-2-yl)acetamide

N-(cyanomethyl)-2-(1-oxo-3,4-dihydroisoquinolin-2-yl)acetamide (PubChem CID 104501238) has the molecular formula C13H13N3O2 and a molecular weight of 243.27 g/mol. Its IUPAC name is N-(cyanomethyl)-2-(1-oxo-3,4-dihydroisoquinolin-2-yl)acetamide.

Molecular Properties

Compound NameN-(cyanomethyl)-2-(1-oxo-3,4-dihydroisoquinolin-2-yl)acetamide
PubChem CID104501238
Molecular FormulaC13H13N3O2
Molecular Weight243.27 g/mol
Exact Mass243.10
IUPAC NameN-(cyanomethyl)-2-(1-oxo-3,4-dihydroisoquinolin-2-yl)acetamide
SMILESN#CCNC(=O)CN1CCc2ccccc2C1=O
InChIInChI=1S/C13H13N3O2/c14-6-7-15-12(17)9-16-8-5-10-3-1-2-4-11(10)13(16)18/h1-4H,5,7-9H2,(H,15,17)
InChIKeyRJYRXYIFCWFJHZ-UHFFFAOYSA-N
XLogP0.32
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-Dihydro-1-oxo-2H-isoindol-2-yl)-2,6-piperidinedione
CID 91585
1-Benzoylpiperazine
CID 762654
1,3(2H,4H)-isoquinolinedione
CID 349435
3,4-dihydroisoquinolin-1(2H)-one
CID 150896
3,4-dihydro-5-methyl-1(2H)-isoquinolinone
CID 148140
3-Methyl-3,4-dihydroisoquinolin-1(2H)-one
CID 2826771
N-(2-Oxo-3-piperidyl)phthalimide
CID 135339
(2S)-N-(cyanomethyl)-3-cyclohexyl-2-(phenylformamido)propanamide
CID 9948720
1,3,4(2H)-Isoquinolinetrione, 2-(2-propenyl)-
CID 11629882
N-benzoyl-phenylalanyl-glycine-nitrile
CID 11702265
(3R)-3-N-[(2R)-1-cyclohexyl-3-methylbutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3,7-dicarboxamide
CID 134355432
4-(4-Methylbenzoyl)piperazine-2,6-dione
CID 576804

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-2-(1-oxo-3,4-dihydroisoquinolin-2-yl)acetamide?
The IUPAC name of N-(cyanomethyl)-2-(1-oxo-3,4-dihydroisoquinolin-2-yl)acetamide (CID 104501238) is N-(cyanomethyl)-2-(1-oxo-3,4-dihydroisoquinolin-2-yl)acetamide.
What is the SMILES notation for N-(cyanomethyl)-2-(1-oxo-3,4-dihydroisoquinolin-2-yl)acetamide?
The canonical SMILES for N-(cyanomethyl)-2-(1-oxo-3,4-dihydroisoquinolin-2-yl)acetamide is N#CCNC(=O)CN1CCc2ccccc2C1=O.
What is the InChIKey of N-(cyanomethyl)-2-(1-oxo-3,4-dihydroisoquinolin-2-yl)acetamide?
The InChIKey is RJYRXYIFCWFJHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2/c14-6-7-15-12(17)9-16-8-5-10-3-1-2-4-11(10)13(16)18/h1-4H,5,7-9H2,(H,15,17).
What are the key properties of N-(cyanomethyl)-2-(1-oxo-3,4-dihydroisoquinolin-2-yl)acetamide?
N-(cyanomethyl)-2-(1-oxo-3,4-dihydroisoquinolin-2-yl)acetamide has a molecular weight of 243.27 g/mol, XLogP of 0.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-2-(1-oxo-3,4-dihydroisoquinolin-2-yl)acetamide is sourced from PubChem (CID 104501238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).