methyl isoquinoline-6-carboxylate;sulfuric acid

C11H11NO6S — CID 75485670

IUPACmethyl isoquinoline-6-carboxylate;sulfuric acid
SMILESCOC(=O)c1ccc2cnccc2c1.O=S(=O)(O)O
InChIInChI=1S/C11H9NO2.H2O4S/c1-14-11(13)9-2-3-10-7-12-5-4-8(10)6-9;1-5(2,3)4/h2-7H,1H3;(H2,1,2,3,4)
InChIKeyAPIWQKMXJBWTBB-UHFFFAOYSA-N
MW285.28 g/mol
LogP1.37
Rot. Bonds1

About methyl isoquinoline-6-carboxylate;sulfuric acid

methyl isoquinoline-6-carboxylate;sulfuric acid (PubChem CID 75485670) has the molecular formula C11H11NO6S and a molecular weight of 285.28 g/mol. Its IUPAC name is methyl isoquinoline-6-carboxylate;sulfuric acid.

Molecular Properties

Compound Namemethyl isoquinoline-6-carboxylate;sulfuric acid
PubChem CID75485670
Molecular FormulaC11H11NO6S
Molecular Weight285.28 g/mol
Exact Mass285.03
IUPAC Namemethyl isoquinoline-6-carboxylate;sulfuric acid
SMILESCOC(=O)c1ccc2cnccc2c1.O=S(=O)(O)O
InChIInChI=1S/C11H9NO2.H2O4S/c1-14-11(13)9-2-3-10-7-12-5-4-8(10)6-9;1-5(2,3)4/h2-7H,1H3;(H2,1,2,3,4)
InChIKeyAPIWQKMXJBWTBB-UHFFFAOYSA-N
XLogP1.37
TPSA113.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.28
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

N-(4-methoxyphenyl)isoquinoline-6-carboxamide
CID 110485186
N-ethylisoquinoline-6-carboxamide
CID 110485080
isoquinoline-6-carboxamide;hydrochloride
CID 143697890
dimethyl isoquinoline-3,6-dicarboxylate
CID 155973058
isoquinolin-6-yl methyl carbonate
CID 22364569
6-methoxycarbonylnaphthalene-2-carboxylate
CID 3934911
ethane;methyl naphthalene-2-carboxylate
CID 143895262
methyl 3-methoxyisoquinoline-7-carboxylate
CID 126676671
potassium 6-methoxycarbonylnaphthalene-2-carboxylate
CID 146050692
methyl 6-chloronaphthalene-2-carboxylate
CID 13384252
methanesulfonic acid;methyl 1H-indole-6-carboxylate
CID 174921301
(Z)-3-isoquinolin-6-ylbut-2-enoic acid
CID 21092444

Frequently Asked Questions

What is the IUPAC name of methyl isoquinoline-6-carboxylate;sulfuric acid?
The IUPAC name of methyl isoquinoline-6-carboxylate;sulfuric acid (CID 75485670) is methyl isoquinoline-6-carboxylate;sulfuric acid.
What is the SMILES notation for methyl isoquinoline-6-carboxylate;sulfuric acid?
The canonical SMILES for methyl isoquinoline-6-carboxylate;sulfuric acid is COC(=O)c1ccc2cnccc2c1.O=S(=O)(O)O.
What is the InChIKey of methyl isoquinoline-6-carboxylate;sulfuric acid?
The InChIKey is APIWQKMXJBWTBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO2.H2O4S/c1-14-11(13)9-2-3-10-7-12-5-4-8(10)6-9;1-5(2,3)4/h2-7H,1H3;(H2,1,2,3,4).
What are the key properties of methyl isoquinoline-6-carboxylate;sulfuric acid?
methyl isoquinoline-6-carboxylate;sulfuric acid has a molecular weight of 285.28 g/mol, XLogP of 1.37, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl isoquinoline-6-carboxylate;sulfuric acid is sourced from PubChem (CID 75485670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).