2-[(1-chloro-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl)amino]acetic acid

C18H13ClN2O5 — CID 11372202

IUPAC2-[(1-chloro-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl)amino]acetic acid
SMILESO=C(O)CNC(=O)c1nc(Cl)c2cc(Oc3ccccc3)ccc2c1O
InChIInChI=1S/C18H13ClN2O5/c19-17-13-8-11(26-10-4-2-1-3-5-10)6-7-12(13)16(24)15(21-17)18(25)20-9-14(22)23/h1-8,24H,9H2,(H,20,25)(H,22,23)
InChIKeyYXAUESXRNXRXCG-UHFFFAOYSA-N
MW372.76 g/mol
LogP3.20
Rot. Bonds5

About 2-[(1-chloro-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl)amino]acetic acid

2-[(1-chloro-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl)amino]acetic acid (PubChem CID 11372202) has the molecular formula C18H13ClN2O5 and a molecular weight of 372.76 g/mol. Its IUPAC name is 2-[(1-chloro-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(1-chloro-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl)amino]acetic acid
PubChem CID11372202
Molecular FormulaC18H13ClN2O5
Molecular Weight372.76 g/mol
Exact Mass372.05
IUPAC Name2-[(1-chloro-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl)amino]acetic acid
SMILESO=C(O)CNC(=O)c1nc(Cl)c2cc(Oc3ccccc3)ccc2c1O
InChIInChI=1S/C18H13ClN2O5/c19-17-13-8-11(26-10-4-2-1-3-5-10)6-7-12(13)16(24)15(21-17)18(25)20-9-14(22)23/h1-8,24H,9H2,(H,20,25)(H,22,23)
InChIKeyYXAUESXRNXRXCG-UHFFFAOYSA-N
XLogP3.20
TPSA108.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.76
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(1-chloro-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl)amino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(1-chloro-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl)amino]acetic acid?
The IUPAC name of 2-[(1-chloro-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl)amino]acetic acid (CID 11372202) is 2-[(1-chloro-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl)amino]acetic acid.
What is the SMILES notation for 2-[(1-chloro-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl)amino]acetic acid?
The canonical SMILES for 2-[(1-chloro-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl)amino]acetic acid is O=C(O)CNC(=O)c1nc(Cl)c2cc(Oc3ccccc3)ccc2c1O.
What is the InChIKey of 2-[(1-chloro-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl)amino]acetic acid?
The InChIKey is YXAUESXRNXRXCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN2O5/c19-17-13-8-11(26-10-4-2-1-3-5-10)6-7-12(13)16(24)15(21-17)18(25)20-9-14(22)23/h1-8,24H,9H2,(H,20,25)(H,22,23).
What are the key properties of 2-[(1-chloro-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl)amino]acetic acid?
2-[(1-chloro-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl)amino]acetic acid has a molecular weight of 372.76 g/mol, XLogP of 3.20, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-chloro-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl)amino]acetic acid is sourced from PubChem (CID 11372202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).