dimethyl isoquinoline-3,6-dicarboxylate

C13H11NO4 — CID 155973058

IUPACdimethyl isoquinoline-3,6-dicarboxylate
SMILESCOC(=O)c1ccc2cnc(C(=O)OC)cc2c1
InChIInChI=1S/C13H11NO4/c1-17-12(15)8-3-4-9-7-14-11(13(16)18-2)6-10(9)5-8/h3-7H,1-2H3
InChIKeyNXCJNRAUXUAJDP-UHFFFAOYSA-N
MW245.23 g/mol
LogP1.81
Rot. Bonds2

About dimethyl isoquinoline-3,6-dicarboxylate

dimethyl isoquinoline-3,6-dicarboxylate (PubChem CID 155973058) has the molecular formula C13H11NO4 and a molecular weight of 245.23 g/mol. Its IUPAC name is dimethyl isoquinoline-3,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl isoquinoline-3,6-dicarboxylate
PubChem CID155973058
Molecular FormulaC13H11NO4
Molecular Weight245.23 g/mol
Exact Mass245.07
IUPAC Namedimethyl isoquinoline-3,6-dicarboxylate
SMILESCOC(=O)c1ccc2cnc(C(=O)OC)cc2c1
InChIInChI=1S/C13H11NO4/c1-17-12(15)8-3-4-9-7-14-11(13(16)18-2)6-10(9)5-8/h3-7H,1-2H3
InChIKeyNXCJNRAUXUAJDP-UHFFFAOYSA-N
XLogP1.81
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.23
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 6-methylisoquinoline-3-carboxylate
CID 22243644
ethane;methyl isoquinoline-3-carboxylate
CID 123724655
methyl 7-hydroxyisoquinoline-3-carboxylate
CID 53419788
methyl 3-methoxyisoquinoline-7-carboxylate
CID 126676671
methyl 3-[(2-methyl-4-pyridinyl)amino]isoquinoline-6-carboxylate
CID 86712026
methyl 3-bromoquinoline-7-carboxylate
CID 117100290
methyl isoquinoline-6-carboxylate;sulfuric acid
CID 75485670
6-methoxycarbonylnaphthalene-2-carboxylate
CID 3934911
ethane;methyl naphthalene-2-carboxylate
CID 143895262
methyl 5-hydroxyisoquinoline-3-carboxylate
CID 131582448
potassium 6-methoxycarbonylnaphthalene-2-carboxylate
CID 146050692
methyl 6-chloronaphthalene-2-carboxylate
CID 13384252

Frequently Asked Questions

What is the IUPAC name of dimethyl isoquinoline-3,6-dicarboxylate?
The IUPAC name of dimethyl isoquinoline-3,6-dicarboxylate (CID 155973058) is dimethyl isoquinoline-3,6-dicarboxylate.
What is the SMILES notation for dimethyl isoquinoline-3,6-dicarboxylate?
The canonical SMILES for dimethyl isoquinoline-3,6-dicarboxylate is COC(=O)c1ccc2cnc(C(=O)OC)cc2c1.
What is the InChIKey of dimethyl isoquinoline-3,6-dicarboxylate?
The InChIKey is NXCJNRAUXUAJDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO4/c1-17-12(15)8-3-4-9-7-14-11(13(16)18-2)6-10(9)5-8/h3-7H,1-2H3.
What are the key properties of dimethyl isoquinoline-3,6-dicarboxylate?
dimethyl isoquinoline-3,6-dicarboxylate has a molecular weight of 245.23 g/mol, XLogP of 1.81, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl isoquinoline-3,6-dicarboxylate is sourced from PubChem (CID 155973058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).