4-amino-3-oxo-2,4-dihydro-1H-isoquinoline-1-carboxylic acid

C10H10N2O3 — CID 45089737

IUPAC4-amino-3-oxo-2,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESNC1C(=O)NC(C(=O)O)c2ccccc21
InChIInChI=1S/C10H10N2O3/c11-7-5-3-1-2-4-6(5)8(10(14)15)12-9(7)13/h1-4,7-8H,11H2,(H,12,13)(H,14,15)
InChIKeyLUHAKQGBLAIGPP-UHFFFAOYSA-N
MW206.20 g/mol
LogP-0.06
Rot. Bonds1

About 4-amino-3-oxo-2,4-dihydro-1H-isoquinoline-1-carboxylic acid

4-amino-3-oxo-2,4-dihydro-1H-isoquinoline-1-carboxylic acid (PubChem CID 45089737) has the molecular formula C10H10N2O3 and a molecular weight of 206.20 g/mol. Its IUPAC name is 4-amino-3-oxo-2,4-dihydro-1H-isoquinoline-1-carboxylic acid.

Molecular Properties

Compound Name4-amino-3-oxo-2,4-dihydro-1H-isoquinoline-1-carboxylic acid
PubChem CID45089737
Molecular FormulaC10H10N2O3
Molecular Weight206.20 g/mol
Exact Mass206.07
IUPAC Name4-amino-3-oxo-2,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESNC1C(=O)NC(C(=O)O)c2ccccc21
InChIInChI=1S/C10H10N2O3/c11-7-5-3-1-2-4-6(5)8(10(14)15)12-9(7)13/h1-4,7-8H,11H2,(H,12,13)(H,14,15)
InChIKeyLUHAKQGBLAIGPP-UHFFFAOYSA-N
XLogP-0.06
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.20
LogP ≤ 5-0.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-oxo-2,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The IUPAC name of 4-amino-3-oxo-2,4-dihydro-1H-isoquinoline-1-carboxylic acid (CID 45089737) is 4-amino-3-oxo-2,4-dihydro-1H-isoquinoline-1-carboxylic acid.
What is the SMILES notation for 4-amino-3-oxo-2,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The canonical SMILES for 4-amino-3-oxo-2,4-dihydro-1H-isoquinoline-1-carboxylic acid is NC1C(=O)NC(C(=O)O)c2ccccc21.
What is the InChIKey of 4-amino-3-oxo-2,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The InChIKey is LUHAKQGBLAIGPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O3/c11-7-5-3-1-2-4-6(5)8(10(14)15)12-9(7)13/h1-4,7-8H,11H2,(H,12,13)(H,14,15).
What are the key properties of 4-amino-3-oxo-2,4-dihydro-1H-isoquinoline-1-carboxylic acid?
4-amino-3-oxo-2,4-dihydro-1H-isoquinoline-1-carboxylic acid has a molecular weight of 206.20 g/mol, XLogP of -0.06, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-oxo-2,4-dihydro-1H-isoquinoline-1-carboxylic acid is sourced from PubChem (CID 45089737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).