methyl 7-methoxy-1-oxoisoquinoline-2-carboxylate

C12H11NO4 — CID 175088809

IUPACmethyl 7-methoxy-1-oxoisoquinoline-2-carboxylate
SMILESCOC(=O)n1ccc2ccc(OC)cc2c1=O
InChIInChI=1S/C12H11NO4/c1-16-9-4-3-8-5-6-13(12(15)17-2)11(14)10(8)7-9/h3-7H,1-2H3
InChIKeyBFTFKUCASAKIDI-UHFFFAOYSA-N
MW233.22 g/mol
LogP1.62
Rot. Bonds1

About methyl 7-methoxy-1-oxoisoquinoline-2-carboxylate

methyl 7-methoxy-1-oxoisoquinoline-2-carboxylate (PubChem CID 175088809) has the molecular formula C12H11NO4 and a molecular weight of 233.22 g/mol. Its IUPAC name is methyl 7-methoxy-1-oxoisoquinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 7-methoxy-1-oxoisoquinoline-2-carboxylate
PubChem CID175088809
Molecular FormulaC12H11NO4
Molecular Weight233.22 g/mol
Exact Mass233.07
IUPAC Namemethyl 7-methoxy-1-oxoisoquinoline-2-carboxylate
SMILESCOC(=O)n1ccc2ccc(OC)cc2c1=O
InChIInChI=1S/C12H11NO4/c1-16-9-4-3-8-5-6-13(12(15)17-2)11(14)10(8)7-9/h3-7H,1-2H3
InChIKeyBFTFKUCASAKIDI-UHFFFAOYSA-N
XLogP1.62
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(7-methoxynaphthalen-1-yl)-N-(4-methyl-3-oxopyrazin-2-yl)acetamide
CID 84589793
5-methoxyindole-1-carboxylic acid
CID 68566461
methyl 6-phenylmethoxyindole-1-carboxylate
CID 11448893
7-methoxy-2-[(5-methyl-1,2-oxazol-3-yl)methyl]isoquinolin-1-one
CID 84594385
(6-methoxyindol-1-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 11233132
5-methoxy-N-(4-methoxyphenyl)indole-1-carboxamide
CID 173299571
2-methyl-7-propan-2-yloxyisoquinolin-1-one
CID 141403159
9-methoxyimidazo[2,1-a]isoquinoline-3-carboxylic acid
CID 115044613
cyanomethyl 5-methoxyindole-1-carboxylate
CID 141286697
2-(5-methoxyindol-1-yl)-N-(1-propan-2-ylindol-4-yl)acetamide
CID 56763610
methyl 5-hydroxyindole-1-carboxylate
CID 162343401
2-[(3,5-dimethoxyphenyl)methyl]-N-hydroxy-1-oxoisoquinoline-7-carboxamide
CID 87337589

Frequently Asked Questions

What is the IUPAC name of methyl 7-methoxy-1-oxoisoquinoline-2-carboxylate?
The IUPAC name of methyl 7-methoxy-1-oxoisoquinoline-2-carboxylate (CID 175088809) is methyl 7-methoxy-1-oxoisoquinoline-2-carboxylate.
What is the SMILES notation for methyl 7-methoxy-1-oxoisoquinoline-2-carboxylate?
The canonical SMILES for methyl 7-methoxy-1-oxoisoquinoline-2-carboxylate is COC(=O)n1ccc2ccc(OC)cc2c1=O.
What is the InChIKey of methyl 7-methoxy-1-oxoisoquinoline-2-carboxylate?
The InChIKey is BFTFKUCASAKIDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO4/c1-16-9-4-3-8-5-6-13(12(15)17-2)11(14)10(8)7-9/h3-7H,1-2H3.
What are the key properties of methyl 7-methoxy-1-oxoisoquinoline-2-carboxylate?
methyl 7-methoxy-1-oxoisoquinoline-2-carboxylate has a molecular weight of 233.22 g/mol, XLogP of 1.62, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-methoxy-1-oxoisoquinoline-2-carboxylate is sourced from PubChem (CID 175088809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).