2-methyl-5-(2-oxopropoxy)isoquinolin-1-one

C13H13NO3 — CID 43985489

IUPAC2-methyl-5-(2-oxopropoxy)isoquinolin-1-one
SMILESCC(=O)COc1cccc2c(=O)n(C)ccc12
InChIInChI=1S/C13H13NO3/c1-9(15)8-17-12-5-3-4-11-10(12)6-7-14(2)13(11)16/h3-7H,8H2,1-2H3
InChIKeyUBSKRDMQDIHGCR-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.51
Rot. Bonds3

About 2-methyl-5-(2-oxopropoxy)isoquinolin-1-one

2-methyl-5-(2-oxopropoxy)isoquinolin-1-one (PubChem CID 43985489) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is 2-methyl-5-(2-oxopropoxy)isoquinolin-1-one.

Molecular Properties

Compound Name2-methyl-5-(2-oxopropoxy)isoquinolin-1-one
PubChem CID43985489
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name2-methyl-5-(2-oxopropoxy)isoquinolin-1-one
SMILESCC(=O)COc1cccc2c(=O)n(C)ccc12
InChIInChI=1S/C13H13NO3/c1-9(15)8-17-12-5-3-4-11-10(12)6-7-14(2)13(11)16/h3-7H,8H2,1-2H3
InChIKeyUBSKRDMQDIHGCR-UHFFFAOYSA-N
XLogP1.51
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-methyl-1-oxoisoquinolin-5-yl)oxyacetamide
CID 7293076
2-(2-methyl-1-oxoisoquinolin-5-yl)oxy-N-phenylacetamide
CID 7293077
N-cyclopentyl-2-(2-methyl-1-oxoisoquinolin-5-yl)oxyacetamide
CID 7293095
2-(2-methyl-1-oxoisoquinolin-5-yl)oxy-N-(4-methylphenyl)acetamide
CID 43985187
N-[(2-chlorophenyl)methyl]-2-(2-methyl-1-oxoisoquinolin-5-yl)oxyacetamide
CID 7293123
ethyl 2-[[2-(2-methyl-1-oxoisoquinolin-5-yl)oxyacetyl]amino]acetate
CID 43985195
N-(5-methyl-1,2-oxazol-3-yl)-2-(2-methyl-1-oxoisoquinolin-5-yl)oxyacetamide
CID 7293099
N-(3,4-dichlorophenyl)-2-(2-methyl-1-oxoisoquinolin-5-yl)oxyacetamide
CID 7293114
N-(3-chloro-4-methylphenyl)-2-(2-methyl-1-oxoisoquinolin-5-yl)oxyacetamide
CID 7293115
2-(2-methyl-1-oxoisoquinolin-5-yl)oxy-N-(oxolan-2-ylmethyl)acetamide
CID 43985196
2-methyl-5-(2-morpholin-4-ylethoxy)isoquinolin-1-one
CID 20645387
N-methyl-2-(1-oxo-2-propylisoquinolin-5-yl)oxyacetamide
CID 7293222

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(2-oxopropoxy)isoquinolin-1-one?
The IUPAC name of 2-methyl-5-(2-oxopropoxy)isoquinolin-1-one (CID 43985489) is 2-methyl-5-(2-oxopropoxy)isoquinolin-1-one.
What is the SMILES notation for 2-methyl-5-(2-oxopropoxy)isoquinolin-1-one?
The canonical SMILES for 2-methyl-5-(2-oxopropoxy)isoquinolin-1-one is CC(=O)COc1cccc2c(=O)n(C)ccc12.
What is the InChIKey of 2-methyl-5-(2-oxopropoxy)isoquinolin-1-one?
The InChIKey is UBSKRDMQDIHGCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c1-9(15)8-17-12-5-3-4-11-10(12)6-7-14(2)13(11)16/h3-7H,8H2,1-2H3.
What are the key properties of 2-methyl-5-(2-oxopropoxy)isoquinolin-1-one?
2-methyl-5-(2-oxopropoxy)isoquinolin-1-one has a molecular weight of 231.25 g/mol, XLogP of 1.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(2-oxopropoxy)isoquinolin-1-one is sourced from PubChem (CID 43985489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).