2-[(1-bromo-4-hydroxy-7-methylisoquinoline-3-carbonyl)amino]acetic acid

C13H11BrN2O4 — CID 86014537

IUPAC2-[(1-bromo-4-hydroxy-7-methylisoquinoline-3-carbonyl)amino]acetic acid
SMILESCc1ccc2c(O)c(C(=O)NCC(=O)O)nc(Br)c2c1
InChIInChI=1S/C13H11BrN2O4/c1-6-2-3-7-8(4-6)12(14)16-10(11(7)19)13(20)15-5-9(17)18/h2-4,19H,5H2,1H3,(H,15,20)(H,17,18)
InChIKeyXJYVWBBYSRVPAH-UHFFFAOYSA-N
MW339.15 g/mol
LogP1.83
Rot. Bonds3

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

2-[(1-bromo-4-hydroxy-7-methylisoquinoline-3-carbonyl)amino]acetic acid (PubChem CID 86014537) has the molecular formula C13H11BrN2O4 and a molecular weight of 339.15 g/mol. Its IUPAC name is 2-[(1-bromo-4-hydroxy-7-methylisoquinoline-3-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(1-bromo-4-hydroxy-7-methylisoquinoline-3-carbonyl)amino]acetic acid
PubChem CID86014537
Molecular FormulaC13H11BrN2O4
Molecular Weight339.15 g/mol
Exact Mass337.99
IUPAC Name2-[(1-bromo-4-hydroxy-7-methylisoquinoline-3-carbonyl)amino]acetic acid
SMILESCc1ccc2c(O)c(C(=O)NCC(=O)O)nc(Br)c2c1
InChIInChI=1S/C13H11BrN2O4/c1-6-2-3-7-8(4-6)12(14)16-10(11(7)19)13(20)15-5-9(17)18/h2-4,19H,5H2,1H3,(H,15,20)(H,17,18)
InChIKeyXJYVWBBYSRVPAH-UHFFFAOYSA-N
XLogP1.83
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.15
LogP ≤ 51.83
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-bromo-4-hydroxy-7-methylisoquinoline-3-carbonyl)amino]acetic acid?
The IUPAC name of 2-[(1-bromo-4-hydroxy-7-methylisoquinoline-3-carbonyl)amino]acetic acid (CID 86014537) is 2-[(1-bromo-4-hydroxy-7-methylisoquinoline-3-carbonyl)amino]acetic acid.
What is the SMILES notation for 2-[(1-bromo-4-hydroxy-7-methylisoquinoline-3-carbonyl)amino]acetic acid?
The canonical SMILES for 2-[(1-bromo-4-hydroxy-7-methylisoquinoline-3-carbonyl)amino]acetic acid is Cc1ccc2c(O)c(C(=O)NCC(=O)O)nc(Br)c2c1.
What is the InChIKey of 2-[(1-bromo-4-hydroxy-7-methylisoquinoline-3-carbonyl)amino]acetic acid?
The InChIKey is XJYVWBBYSRVPAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O4/c1-6-2-3-7-8(4-6)12(14)16-10(11(7)19)13(20)15-5-9(17)18/h2-4,19H,5H2,1H3,(H,15,20)(H,17,18).
What are the key properties of 2-[(1-bromo-4-hydroxy-7-methylisoquinoline-3-carbonyl)amino]acetic acid?
2-[(1-bromo-4-hydroxy-7-methylisoquinoline-3-carbonyl)amino]acetic acid has a molecular weight of 339.15 g/mol, XLogP of 1.83, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-bromo-4-hydroxy-7-methylisoquinoline-3-carbonyl)amino]acetic acid is sourced from PubChem (CID 86014537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).