2-(9-bromo-1-oxo-2H-benzo[h]isoquinolin-6-yl)acetic acid

C15H10BrNO3 — CID 15982886

IUPAC2-(9-bromo-1-oxo-2H-benzo[h]isoquinolin-6-yl)acetic acid
SMILESO=C(O)Cc1cc2cc[nH]c(=O)c2c2cc(Br)ccc12
InChIInChI=1S/C15H10BrNO3/c16-10-1-2-11-9(6-13(18)19)5-8-3-4-17-15(20)14(8)12(11)7-10/h1-5,7H,6H2,(H,17,20)(H,18,19)
InChIKeyPEVYMHGFMBGDQX-UHFFFAOYSA-N
MW332.15 g/mol
LogP3.07
Rot. Bonds2

About 2-(9-bromo-1-oxo-2H-benzo[h]isoquinolin-6-yl)acetic acid

2-(9-bromo-1-oxo-2H-benzo[h]isoquinolin-6-yl)acetic acid (PubChem CID 15982886) has the molecular formula C15H10BrNO3 and a molecular weight of 332.15 g/mol. Its IUPAC name is 2-(9-bromo-1-oxo-2H-benzo[h]isoquinolin-6-yl)acetic acid.

Molecular Properties

Compound Name2-(9-bromo-1-oxo-2H-benzo[h]isoquinolin-6-yl)acetic acid
PubChem CID15982886
Molecular FormulaC15H10BrNO3
Molecular Weight332.15 g/mol
Exact Mass330.98
IUPAC Name2-(9-bromo-1-oxo-2H-benzo[h]isoquinolin-6-yl)acetic acid
SMILESO=C(O)Cc1cc2cc[nH]c(=O)c2c2cc(Br)ccc12
InChIInChI=1S/C15H10BrNO3/c16-10-1-2-11-9(6-13(18)19)5-8-3-4-17-15(20)14(8)12(11)7-10/h1-5,7H,6H2,(H,17,20)(H,18,19)
InChIKeyPEVYMHGFMBGDQX-UHFFFAOYSA-N
XLogP3.07
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.15
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(9-bromo-1-oxo-2H-benzo[h]isoquinolin-6-yl)acetic acid?
The IUPAC name of 2-(9-bromo-1-oxo-2H-benzo[h]isoquinolin-6-yl)acetic acid (CID 15982886) is 2-(9-bromo-1-oxo-2H-benzo[h]isoquinolin-6-yl)acetic acid.
What is the SMILES notation for 2-(9-bromo-1-oxo-2H-benzo[h]isoquinolin-6-yl)acetic acid?
The canonical SMILES for 2-(9-bromo-1-oxo-2H-benzo[h]isoquinolin-6-yl)acetic acid is O=C(O)Cc1cc2cc[nH]c(=O)c2c2cc(Br)ccc12.
What is the InChIKey of 2-(9-bromo-1-oxo-2H-benzo[h]isoquinolin-6-yl)acetic acid?
The InChIKey is PEVYMHGFMBGDQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrNO3/c16-10-1-2-11-9(6-13(18)19)5-8-3-4-17-15(20)14(8)12(11)7-10/h1-5,7H,6H2,(H,17,20)(H,18,19).
What are the key properties of 2-(9-bromo-1-oxo-2H-benzo[h]isoquinolin-6-yl)acetic acid?
2-(9-bromo-1-oxo-2H-benzo[h]isoquinolin-6-yl)acetic acid has a molecular weight of 332.15 g/mol, XLogP of 3.07, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-bromo-1-oxo-2H-benzo[h]isoquinolin-6-yl)acetic acid is sourced from PubChem (CID 15982886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).