9-bromo-6-(hydroxymethyl)-2H-benzo[h]isoquinolin-1-one

C14H10BrNO2 — CID 15982236

IUPAC9-bromo-6-(hydroxymethyl)-2H-benzo[h]isoquinolin-1-one
SMILESO=c1[nH]ccc2cc(CO)c3ccc(Br)cc3c12
InChIInChI=1S/C14H10BrNO2/c15-10-1-2-11-9(7-17)5-8-3-4-16-14(18)13(8)12(11)6-10/h1-6,17H,7H2,(H,16,18)
InChIKeyPXUXIFXXTBTUKX-UHFFFAOYSA-N
MW304.14 g/mol
LogP2.94
Rot. Bonds1

About 9-bromo-6-(hydroxymethyl)-2H-benzo[h]isoquinolin-1-one

9-bromo-6-(hydroxymethyl)-2H-benzo[h]isoquinolin-1-one (PubChem CID 15982236) has the molecular formula C14H10BrNO2 and a molecular weight of 304.14 g/mol. Its IUPAC name is 9-bromo-6-(hydroxymethyl)-2H-benzo[h]isoquinolin-1-one.

Molecular Properties

Compound Name9-bromo-6-(hydroxymethyl)-2H-benzo[h]isoquinolin-1-one
PubChem CID15982236
Molecular FormulaC14H10BrNO2
Molecular Weight304.14 g/mol
Exact Mass302.99
IUPAC Name9-bromo-6-(hydroxymethyl)-2H-benzo[h]isoquinolin-1-one
SMILESO=c1[nH]ccc2cc(CO)c3ccc(Br)cc3c12
InChIInChI=1S/C14H10BrNO2/c15-10-1-2-11-9(7-17)5-8-3-4-16-14(18)13(8)12(11)6-10/h1-6,17H,7H2,(H,16,18)
InChIKeyPXUXIFXXTBTUKX-UHFFFAOYSA-N
XLogP2.94
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.14
LogP ≤ 52.94
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 9-bromo-6-(hydroxymethyl)-2H-benzo[h]isoquinolin-1-one?
The IUPAC name of 9-bromo-6-(hydroxymethyl)-2H-benzo[h]isoquinolin-1-one (CID 15982236) is 9-bromo-6-(hydroxymethyl)-2H-benzo[h]isoquinolin-1-one.
What is the SMILES notation for 9-bromo-6-(hydroxymethyl)-2H-benzo[h]isoquinolin-1-one?
The canonical SMILES for 9-bromo-6-(hydroxymethyl)-2H-benzo[h]isoquinolin-1-one is O=c1[nH]ccc2cc(CO)c3ccc(Br)cc3c12.
What is the InChIKey of 9-bromo-6-(hydroxymethyl)-2H-benzo[h]isoquinolin-1-one?
The InChIKey is PXUXIFXXTBTUKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrNO2/c15-10-1-2-11-9(7-17)5-8-3-4-16-14(18)13(8)12(11)6-10/h1-6,17H,7H2,(H,16,18).
What are the key properties of 9-bromo-6-(hydroxymethyl)-2H-benzo[h]isoquinolin-1-one?
9-bromo-6-(hydroxymethyl)-2H-benzo[h]isoquinolin-1-one has a molecular weight of 304.14 g/mol, XLogP of 2.94, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-6-(hydroxymethyl)-2H-benzo[h]isoquinolin-1-one is sourced from PubChem (CID 15982236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).