2-[(1-chloro-4-hydroxyisoquinoline-3-carbonyl)amino]acetic acid

C12H9ClN2O4 — CID 6914666

IUPAC2-[(1-chloro-4-hydroxyisoquinoline-3-carbonyl)amino]acetic acid
SMILESO=C(O)CNC(=O)c1nc(Cl)c2ccccc2c1O
InChIInChI=1S/C12H9ClN2O4/c13-11-7-4-2-1-3-6(7)10(18)9(15-11)12(19)14-5-8(16)17/h1-4,18H,5H2,(H,14,19)(H,16,17)
InChIKeyOUQVKRKGTAUJQA-UHFFFAOYSA-N
MW280.67 g/mol
LogP1.41
Rot. Bonds3

About 2-[(1-chloro-4-hydroxyisoquinoline-3-carbonyl)amino]acetic acid

2-[(1-chloro-4-hydroxyisoquinoline-3-carbonyl)amino]acetic acid (PubChem CID 6914666) has the molecular formula C12H9ClN2O4 and a molecular weight of 280.67 g/mol. Its IUPAC name is 2-[(1-chloro-4-hydroxyisoquinoline-3-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(1-chloro-4-hydroxyisoquinoline-3-carbonyl)amino]acetic acid
PubChem CID6914666
Molecular FormulaC12H9ClN2O4
Molecular Weight280.67 g/mol
Exact Mass280.03
IUPAC Name2-[(1-chloro-4-hydroxyisoquinoline-3-carbonyl)amino]acetic acid
SMILESO=C(O)CNC(=O)c1nc(Cl)c2ccccc2c1O
InChIInChI=1S/C12H9ClN2O4/c13-11-7-4-2-1-3-6(7)10(18)9(15-11)12(19)14-5-8(16)17/h1-4,18H,5H2,(H,14,19)(H,16,17)
InChIKeyOUQVKRKGTAUJQA-UHFFFAOYSA-N
XLogP1.41
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.67
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-chloro-4-hydroxyisoquinoline-3-carbonyl)amino]acetic acid?
The IUPAC name of 2-[(1-chloro-4-hydroxyisoquinoline-3-carbonyl)amino]acetic acid (CID 6914666) is 2-[(1-chloro-4-hydroxyisoquinoline-3-carbonyl)amino]acetic acid.
What is the SMILES notation for 2-[(1-chloro-4-hydroxyisoquinoline-3-carbonyl)amino]acetic acid?
The canonical SMILES for 2-[(1-chloro-4-hydroxyisoquinoline-3-carbonyl)amino]acetic acid is O=C(O)CNC(=O)c1nc(Cl)c2ccccc2c1O.
What is the InChIKey of 2-[(1-chloro-4-hydroxyisoquinoline-3-carbonyl)amino]acetic acid?
The InChIKey is OUQVKRKGTAUJQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2O4/c13-11-7-4-2-1-3-6(7)10(18)9(15-11)12(19)14-5-8(16)17/h1-4,18H,5H2,(H,14,19)(H,16,17).
What are the key properties of 2-[(1-chloro-4-hydroxyisoquinoline-3-carbonyl)amino]acetic acid?
2-[(1-chloro-4-hydroxyisoquinoline-3-carbonyl)amino]acetic acid has a molecular weight of 280.67 g/mol, XLogP of 1.41, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-chloro-4-hydroxyisoquinoline-3-carbonyl)amino]acetic acid is sourced from PubChem (CID 6914666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).