4-hydroxy-1-methoxycarbonyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

C12H13NO5 — CID 69345742

IUPAC4-hydroxy-1-methoxycarbonyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESCOC(=O)C1c2ccccc2C(O)CN1C(=O)O
InChIInChI=1S/C12H13NO5/c1-18-11(15)10-8-5-3-2-4-7(8)9(14)6-13(10)12(16)17/h2-5,9-10,14H,6H2,1H3,(H,16,17)
InChIKeyJZNGQNJDWJJOLT-UHFFFAOYSA-N
MW251.24 g/mol
LogP0.93
Rot. Bonds1

About 4-hydroxy-1-methoxycarbonyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

4-hydroxy-1-methoxycarbonyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (PubChem CID 69345742) has the molecular formula C12H13NO5 and a molecular weight of 251.24 g/mol. Its IUPAC name is 4-hydroxy-1-methoxycarbonyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.

Molecular Properties

Compound Name4-hydroxy-1-methoxycarbonyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
PubChem CID69345742
Molecular FormulaC12H13NO5
Molecular Weight251.24 g/mol
Exact Mass251.08
IUPAC Name4-hydroxy-1-methoxycarbonyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESCOC(=O)C1c2ccccc2C(O)CN1C(=O)O
InChIInChI=1S/C12H13NO5/c1-18-11(15)10-8-5-3-2-4-7(8)9(14)6-13(10)12(16)17/h2-5,9-10,14H,6H2,1H3,(H,16,17)
InChIKeyJZNGQNJDWJJOLT-UHFFFAOYSA-N
XLogP0.93
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1-methoxycarbonyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The IUPAC name of 4-hydroxy-1-methoxycarbonyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (CID 69345742) is 4-hydroxy-1-methoxycarbonyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.
What is the SMILES notation for 4-hydroxy-1-methoxycarbonyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The canonical SMILES for 4-hydroxy-1-methoxycarbonyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is COC(=O)C1c2ccccc2C(O)CN1C(=O)O.
What is the InChIKey of 4-hydroxy-1-methoxycarbonyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The InChIKey is JZNGQNJDWJJOLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO5/c1-18-11(15)10-8-5-3-2-4-7(8)9(14)6-13(10)12(16)17/h2-5,9-10,14H,6H2,1H3,(H,16,17).
What are the key properties of 4-hydroxy-1-methoxycarbonyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
4-hydroxy-1-methoxycarbonyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid has a molecular weight of 251.24 g/mol, XLogP of 0.93, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1-methoxycarbonyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is sourced from PubChem (CID 69345742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).