2-cyano-N-(1,1-dimethyl-3-oxo-2,4-dihydroisoquinolin-6-yl)acetamide

C14H15N3O2 — CID 168522713

IUPAC2-cyano-N-(1,1-dimethyl-3-oxo-2,4-dihydroisoquinolin-6-yl)acetamide
SMILESCC1(C)NC(=O)Cc2cc(NC(=O)CC#N)ccc21
InChIInChI=1S/C14H15N3O2/c1-14(2)11-4-3-10(16-12(18)5-6-15)7-9(11)8-13(19)17-14/h3-4,7H,5,8H2,1-2H3,(H,16,18)(H,17,19)
InChIKeyRGMRAPCOQAWRIE-UHFFFAOYSA-N
MW257.29 g/mol
LogP1.45
Rot. Bonds2

About 2-cyano-N-(1,1-dimethyl-3-oxo-2,4-dihydroisoquinolin-6-yl)acetamide

2-cyano-N-(1,1-dimethyl-3-oxo-2,4-dihydroisoquinolin-6-yl)acetamide (PubChem CID 168522713) has the molecular formula C14H15N3O2 and a molecular weight of 257.29 g/mol. Its IUPAC name is 2-cyano-N-(1,1-dimethyl-3-oxo-2,4-dihydroisoquinolin-6-yl)acetamide.

Molecular Properties

Compound Name2-cyano-N-(1,1-dimethyl-3-oxo-2,4-dihydroisoquinolin-6-yl)acetamide
PubChem CID168522713
Molecular FormulaC14H15N3O2
Molecular Weight257.29 g/mol
Exact Mass257.12
IUPAC Name2-cyano-N-(1,1-dimethyl-3-oxo-2,4-dihydroisoquinolin-6-yl)acetamide
SMILESCC1(C)NC(=O)Cc2cc(NC(=O)CC#N)ccc21
InChIInChI=1S/C14H15N3O2/c1-14(2)11-4-3-10(16-12(18)5-6-15)7-9(11)8-13(19)17-14/h3-4,7H,5,8H2,1-2H3,(H,16,18)(H,17,19)
InChIKeyRGMRAPCOQAWRIE-UHFFFAOYSA-N
XLogP1.45
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-(1,1-dimethyl-3-oxo-2,4-dihydroisoquinolin-6-yl)acetamide?
The IUPAC name of 2-cyano-N-(1,1-dimethyl-3-oxo-2,4-dihydroisoquinolin-6-yl)acetamide (CID 168522713) is 2-cyano-N-(1,1-dimethyl-3-oxo-2,4-dihydroisoquinolin-6-yl)acetamide.
What is the SMILES notation for 2-cyano-N-(1,1-dimethyl-3-oxo-2,4-dihydroisoquinolin-6-yl)acetamide?
The canonical SMILES for 2-cyano-N-(1,1-dimethyl-3-oxo-2,4-dihydroisoquinolin-6-yl)acetamide is CC1(C)NC(=O)Cc2cc(NC(=O)CC#N)ccc21.
What is the InChIKey of 2-cyano-N-(1,1-dimethyl-3-oxo-2,4-dihydroisoquinolin-6-yl)acetamide?
The InChIKey is RGMRAPCOQAWRIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2/c1-14(2)11-4-3-10(16-12(18)5-6-15)7-9(11)8-13(19)17-14/h3-4,7H,5,8H2,1-2H3,(H,16,18)(H,17,19).
What are the key properties of 2-cyano-N-(1,1-dimethyl-3-oxo-2,4-dihydroisoquinolin-6-yl)acetamide?
2-cyano-N-(1,1-dimethyl-3-oxo-2,4-dihydroisoquinolin-6-yl)acetamide has a molecular weight of 257.29 g/mol, XLogP of 1.45, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-(1,1-dimethyl-3-oxo-2,4-dihydroisoquinolin-6-yl)acetamide is sourced from PubChem (CID 168522713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).