2-[(4-hydroxy-8-iodoisoquinoline-3-carbonyl)amino]acetic acid

C12H9IN2O4 — CID 6914624

IUPAC2-[(4-hydroxy-8-iodoisoquinoline-3-carbonyl)amino]acetic acid
SMILESO=C(O)CNC(=O)c1ncc2c(I)cccc2c1O
InChIInChI=1S/C12H9IN2O4/c13-8-3-1-2-6-7(8)4-14-10(11(6)18)12(19)15-5-9(16)17/h1-4,18H,5H2,(H,15,19)(H,16,17)
InChIKeyFUMNLXHPILGSLC-UHFFFAOYSA-N
MW372.12 g/mol
LogP1.36
Rot. Bonds3

About 2-[(4-hydroxy-8-iodoisoquinoline-3-carbonyl)amino]acetic acid

2-[(4-hydroxy-8-iodoisoquinoline-3-carbonyl)amino]acetic acid (PubChem CID 6914624) has the molecular formula C12H9IN2O4 and a molecular weight of 372.12 g/mol. Its IUPAC name is 2-[(4-hydroxy-8-iodoisoquinoline-3-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(4-hydroxy-8-iodoisoquinoline-3-carbonyl)amino]acetic acid
PubChem CID6914624
Molecular FormulaC12H9IN2O4
Molecular Weight372.12 g/mol
Exact Mass371.96
IUPAC Name2-[(4-hydroxy-8-iodoisoquinoline-3-carbonyl)amino]acetic acid
SMILESO=C(O)CNC(=O)c1ncc2c(I)cccc2c1O
InChIInChI=1S/C12H9IN2O4/c13-8-3-1-2-6-7(8)4-14-10(11(6)18)12(19)15-5-9(16)17/h1-4,18H,5H2,(H,15,19)(H,16,17)
InChIKeyFUMNLXHPILGSLC-UHFFFAOYSA-N
XLogP1.36
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.12
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-hydroxy-8-iodoisoquinoline-3-carbonyl)amino]acetic acid?
The IUPAC name of 2-[(4-hydroxy-8-iodoisoquinoline-3-carbonyl)amino]acetic acid (CID 6914624) is 2-[(4-hydroxy-8-iodoisoquinoline-3-carbonyl)amino]acetic acid.
What is the SMILES notation for 2-[(4-hydroxy-8-iodoisoquinoline-3-carbonyl)amino]acetic acid?
The canonical SMILES for 2-[(4-hydroxy-8-iodoisoquinoline-3-carbonyl)amino]acetic acid is O=C(O)CNC(=O)c1ncc2c(I)cccc2c1O.
What is the InChIKey of 2-[(4-hydroxy-8-iodoisoquinoline-3-carbonyl)amino]acetic acid?
The InChIKey is FUMNLXHPILGSLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9IN2O4/c13-8-3-1-2-6-7(8)4-14-10(11(6)18)12(19)15-5-9(16)17/h1-4,18H,5H2,(H,15,19)(H,16,17).
What are the key properties of 2-[(4-hydroxy-8-iodoisoquinoline-3-carbonyl)amino]acetic acid?
2-[(4-hydroxy-8-iodoisoquinoline-3-carbonyl)amino]acetic acid has a molecular weight of 372.12 g/mol, XLogP of 1.36, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-hydroxy-8-iodoisoquinoline-3-carbonyl)amino]acetic acid is sourced from PubChem (CID 6914624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).