2-[2-(2-methyl-1,3-dioxo-4H-isoquinolin-7-yl)-2-oxoethoxy]acetic acid

C14H13NO6 — CID 63097481

IUPAC2-[2-(2-methyl-1,3-dioxo-4H-isoquinolin-7-yl)-2-oxoethoxy]acetic acid
SMILESCN1C(=O)Cc2ccc(C(=O)COCC(=O)O)cc2C1=O
InChIInChI=1S/C14H13NO6/c1-15-12(17)5-8-2-3-9(4-10(8)14(15)20)11(16)6-21-7-13(18)19/h2-4H,5-7H2,1H3,(H,18,19)
InChIKeyWRXGJWZGUFSNCX-UHFFFAOYSA-N
MW291.26 g/mol
LogP0.13
Rot. Bonds5

About 2-[2-(2-methyl-1,3-dioxo-4H-isoquinolin-7-yl)-2-oxoethoxy]acetic acid

2-[2-(2-methyl-1,3-dioxo-4H-isoquinolin-7-yl)-2-oxoethoxy]acetic acid (PubChem CID 63097481) has the molecular formula C14H13NO6 and a molecular weight of 291.26 g/mol. Its IUPAC name is 2-[2-(2-methyl-1,3-dioxo-4H-isoquinolin-7-yl)-2-oxoethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-(2-methyl-1,3-dioxo-4H-isoquinolin-7-yl)-2-oxoethoxy]acetic acid
PubChem CID63097481
Molecular FormulaC14H13NO6
Molecular Weight291.26 g/mol
Exact Mass291.07
IUPAC Name2-[2-(2-methyl-1,3-dioxo-4H-isoquinolin-7-yl)-2-oxoethoxy]acetic acid
SMILESCN1C(=O)Cc2ccc(C(=O)COCC(=O)O)cc2C1=O
InChIInChI=1S/C14H13NO6/c1-15-12(17)5-8-2-3-9(4-10(8)14(15)20)11(16)6-21-7-13(18)19/h2-4H,5-7H2,1H3,(H,18,19)
InChIKeyWRXGJWZGUFSNCX-UHFFFAOYSA-N
XLogP0.13
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.26
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-(2-chloroacetyl)-2-methyl-4H-isoquinoline-1,3-dione
CID 63097143
7-(2-cyclopropylacetyl)-2-methyl-4H-isoquinoline-1,3-dione
CID 63095917
3-bromo-4-(2-methyl-1,3-dioxo-4H-isoquinolin-7-yl)-4-oxobutanoic acid
CID 79782415
2-[2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-oxoethoxy]acetic acid
CID 62300427
5-amino-5-(2-methyl-1,3-dioxo-4H-isoquinolin-7-yl)pentanoic acid
CID 63106874
7-(2-bromofuran-3-carbonyl)-2-methyl-4H-isoquinoline-1,3-dione
CID 106851348
2-[2-hydroxy-2-(1-methyl-2-oxo-3H-indol-5-yl)ethoxy]acetic acid
CID 61328011
2-[2-(4-chlorophenyl)-2-oxoethoxy]acetic acid
CID 61328747
7-(1-hydroxy-2-methylpentyl)-2-methyl-4H-isoquinoline-1,3-dione
CID 63104651
1-methyl-5-(2-phenylacetyl)-3H-indol-2-one
CID 43339443
[2-(1-methyl-2-oxo-3H-indol-5-yl)-2-oxoethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate
CID 8575012
7-[cyclopentyl(hydroxy)methyl]-2-methyl-4H-isoquinoline-1,3-dione
CID 63107443

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methyl-1,3-dioxo-4H-isoquinolin-7-yl)-2-oxoethoxy]acetic acid?
The IUPAC name of 2-[2-(2-methyl-1,3-dioxo-4H-isoquinolin-7-yl)-2-oxoethoxy]acetic acid (CID 63097481) is 2-[2-(2-methyl-1,3-dioxo-4H-isoquinolin-7-yl)-2-oxoethoxy]acetic acid.
What is the SMILES notation for 2-[2-(2-methyl-1,3-dioxo-4H-isoquinolin-7-yl)-2-oxoethoxy]acetic acid?
The canonical SMILES for 2-[2-(2-methyl-1,3-dioxo-4H-isoquinolin-7-yl)-2-oxoethoxy]acetic acid is CN1C(=O)Cc2ccc(C(=O)COCC(=O)O)cc2C1=O.
What is the InChIKey of 2-[2-(2-methyl-1,3-dioxo-4H-isoquinolin-7-yl)-2-oxoethoxy]acetic acid?
The InChIKey is WRXGJWZGUFSNCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO6/c1-15-12(17)5-8-2-3-9(4-10(8)14(15)20)11(16)6-21-7-13(18)19/h2-4H,5-7H2,1H3,(H,18,19).
What are the key properties of 2-[2-(2-methyl-1,3-dioxo-4H-isoquinolin-7-yl)-2-oxoethoxy]acetic acid?
2-[2-(2-methyl-1,3-dioxo-4H-isoquinolin-7-yl)-2-oxoethoxy]acetic acid has a molecular weight of 291.26 g/mol, XLogP of 0.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methyl-1,3-dioxo-4H-isoquinolin-7-yl)-2-oxoethoxy]acetic acid is sourced from PubChem (CID 63097481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).