1-carbamoyl-3,4-dihydroisoquinoline-3-carboxylic acid

C11H10N2O3 — CID 174953425

IUPAC1-carbamoyl-3,4-dihydroisoquinoline-3-carboxylic acid
SMILESNC(=O)C1=NC(C(=O)O)Cc2ccccc21
InChIInChI=1S/C11H10N2O3/c12-10(14)9-7-4-2-1-3-6(7)5-8(13-9)11(15)16/h1-4,8H,5H2,(H2,12,14)(H,15,16)
InChIKeyXFHXJPJRPPHOLW-UHFFFAOYSA-N
MW218.21 g/mol
LogP-0.03
Rot. Bonds2

About 1-carbamoyl-3,4-dihydroisoquinoline-3-carboxylic acid

1-carbamoyl-3,4-dihydroisoquinoline-3-carboxylic acid (PubChem CID 174953425) has the molecular formula C11H10N2O3 and a molecular weight of 218.21 g/mol. Its IUPAC name is 1-carbamoyl-3,4-dihydroisoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-carbamoyl-3,4-dihydroisoquinoline-3-carboxylic acid
PubChem CID174953425
Molecular FormulaC11H10N2O3
Molecular Weight218.21 g/mol
Exact Mass218.07
IUPAC Name1-carbamoyl-3,4-dihydroisoquinoline-3-carboxylic acid
SMILESNC(=O)C1=NC(C(=O)O)Cc2ccccc21
InChIInChI=1S/C11H10N2O3/c12-10(14)9-7-4-2-1-3-6(7)5-8(13-9)11(15)16/h1-4,8H,5H2,(H2,12,14)(H,15,16)
InChIKeyXFHXJPJRPPHOLW-UHFFFAOYSA-N
XLogP-0.03
TPSA92.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 5-0.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-carbamoyl-3,4-dihydroisoquinoline-3-carboxylic acid?
The IUPAC name of 1-carbamoyl-3,4-dihydroisoquinoline-3-carboxylic acid (CID 174953425) is 1-carbamoyl-3,4-dihydroisoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-carbamoyl-3,4-dihydroisoquinoline-3-carboxylic acid?
The canonical SMILES for 1-carbamoyl-3,4-dihydroisoquinoline-3-carboxylic acid is NC(=O)C1=NC(C(=O)O)Cc2ccccc21.
What is the InChIKey of 1-carbamoyl-3,4-dihydroisoquinoline-3-carboxylic acid?
The InChIKey is XFHXJPJRPPHOLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O3/c12-10(14)9-7-4-2-1-3-6(7)5-8(13-9)11(15)16/h1-4,8H,5H2,(H2,12,14)(H,15,16).
What are the key properties of 1-carbamoyl-3,4-dihydroisoquinoline-3-carboxylic acid?
1-carbamoyl-3,4-dihydroisoquinoline-3-carboxylic acid has a molecular weight of 218.21 g/mol, XLogP of -0.03, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamoyl-3,4-dihydroisoquinoline-3-carboxylic acid is sourced from PubChem (CID 174953425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).