N-[3-(3-oxo-2H-isoquinolin-6-yl)prop-2-enyl]acetamide

C14H14N2O2 — CID 169466218

IUPACN-[3-(3-oxo-2H-isoquinolin-6-yl)prop-2-enyl]acetamide
SMILESCC(=O)NCC=Cc1ccc2c[nH]c(=O)cc2c1
InChIInChI=1S/C14H14N2O2/c1-10(17)15-6-2-3-11-4-5-12-9-16-14(18)8-13(12)7-11/h2-5,7-9H,6H2,1H3,(H,15,17)(H,16,18)
InChIKeyKXFNIGHJOWHNNN-UHFFFAOYSA-N
MW242.28 g/mol
LogP1.68
Rot. Bonds3

About N-[3-(3-oxo-2H-isoquinolin-6-yl)prop-2-enyl]acetamide

N-[3-(3-oxo-2H-isoquinolin-6-yl)prop-2-enyl]acetamide (PubChem CID 169466218) has the molecular formula C14H14N2O2 and a molecular weight of 242.28 g/mol. Its IUPAC name is N-[3-(3-oxo-2H-isoquinolin-6-yl)prop-2-enyl]acetamide.

Molecular Properties

Compound NameN-[3-(3-oxo-2H-isoquinolin-6-yl)prop-2-enyl]acetamide
PubChem CID169466218
Molecular FormulaC14H14N2O2
Molecular Weight242.28 g/mol
Exact Mass242.11
IUPAC NameN-[3-(3-oxo-2H-isoquinolin-6-yl)prop-2-enyl]acetamide
SMILESCC(=O)NCC=Cc1ccc2c[nH]c(=O)cc2c1
InChIInChI=1S/C14H14N2O2/c1-10(17)15-6-2-3-11-4-5-12-9-16-14(18)8-13(12)7-11/h2-5,7-9H,6H2,1H3,(H,15,17)(H,16,18)
InChIKeyKXFNIGHJOWHNNN-UHFFFAOYSA-N
XLogP1.68
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

S-[3-(3-oxo-2H-isoquinolin-6-yl)prop-2-enyl] ethanethioate
CID 169457974
6-(4-hydroxybut-1-enyl)-2H-isoquinolin-3-one
CID 170477313
6-(4-chlorobut-1-enyl)-2H-isoquinolin-3-one
CID 170499890
N-[3-(1,3-dioxoisoindol-5-yl)prop-2-enyl]acetamide
CID 169466209
N-[3-(3,4-dimethylphenyl)prop-2-enyl]acetamide
CID 169464973
N-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enyl]acetamide
CID 169465580
N-[3-(1H-indazol-5-yl)prop-2-enyl]acetamide
CID 169465579
N-[3-(1-benzofuran-5-yl)prop-2-enyl]acetamide
CID 169465575
N-[3-(4-oxo-1H-quinolin-7-yl)prop-2-enyl]acetamide
CID 169466219
N-[(E)-3-(4-methoxyphenyl)prop-2-enyl]acetamide
CID 129353993
N-[3-(4-bromo-3-methylphenyl)prop-2-enyl]acetamide
CID 169466489
N-[3-[3-fluoro-4-(trifluoromethyl)phenyl]prop-2-enyl]acetamide
CID 169465955

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-oxo-2H-isoquinolin-6-yl)prop-2-enyl]acetamide?
The IUPAC name of N-[3-(3-oxo-2H-isoquinolin-6-yl)prop-2-enyl]acetamide (CID 169466218) is N-[3-(3-oxo-2H-isoquinolin-6-yl)prop-2-enyl]acetamide.
What is the SMILES notation for N-[3-(3-oxo-2H-isoquinolin-6-yl)prop-2-enyl]acetamide?
The canonical SMILES for N-[3-(3-oxo-2H-isoquinolin-6-yl)prop-2-enyl]acetamide is CC(=O)NCC=Cc1ccc2c[nH]c(=O)cc2c1.
What is the InChIKey of N-[3-(3-oxo-2H-isoquinolin-6-yl)prop-2-enyl]acetamide?
The InChIKey is KXFNIGHJOWHNNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2/c1-10(17)15-6-2-3-11-4-5-12-9-16-14(18)8-13(12)7-11/h2-5,7-9H,6H2,1H3,(H,15,17)(H,16,18).
What are the key properties of N-[3-(3-oxo-2H-isoquinolin-6-yl)prop-2-enyl]acetamide?
N-[3-(3-oxo-2H-isoquinolin-6-yl)prop-2-enyl]acetamide has a molecular weight of 242.28 g/mol, XLogP of 1.68, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-oxo-2H-isoquinolin-6-yl)prop-2-enyl]acetamide is sourced from PubChem (CID 169466218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).