5-bromo-1-(dimethylamino)benzo[h]isoquinoline-8-carboxylic acid

C16H13BrN2O2 — CID 137464506

IUPAC5-bromo-1-(dimethylamino)benzo[h]isoquinoline-8-carboxylic acid
SMILESCN(C)c1nccc2c(Br)cc3cc(C(=O)O)ccc3c12
InChIInChI=1S/C16H13BrN2O2/c1-19(2)15-14-11-4-3-9(16(20)21)7-10(11)8-13(17)12(14)5-6-18-15/h3-8H,1-2H3,(H,20,21)
InChIKeyXQHMWBVIDAHXTP-UHFFFAOYSA-N
MW345.20 g/mol
LogP3.91
Rot. Bonds2

About 5-bromo-1-(dimethylamino)benzo[h]isoquinoline-8-carboxylic acid

5-bromo-1-(dimethylamino)benzo[h]isoquinoline-8-carboxylic acid (PubChem CID 137464506) has the molecular formula C16H13BrN2O2 and a molecular weight of 345.20 g/mol. Its IUPAC name is 5-bromo-1-(dimethylamino)benzo[h]isoquinoline-8-carboxylic acid.

Molecular Properties

Compound Name5-bromo-1-(dimethylamino)benzo[h]isoquinoline-8-carboxylic acid
PubChem CID137464506
Molecular FormulaC16H13BrN2O2
Molecular Weight345.20 g/mol
Exact Mass344.02
IUPAC Name5-bromo-1-(dimethylamino)benzo[h]isoquinoline-8-carboxylic acid
SMILESCN(C)c1nccc2c(Br)cc3cc(C(=O)O)ccc3c12
InChIInChI=1S/C16H13BrN2O2/c1-19(2)15-14-11-4-3-9(16(20)21)7-10(11)8-13(17)12(14)5-6-18-15/h3-8H,1-2H3,(H,20,21)
InChIKeyXQHMWBVIDAHXTP-UHFFFAOYSA-N
XLogP3.91
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.20
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 5-bromo-1-(dimethylamino)benzo[h]isoquinoline-8-carboxylic acid?
The IUPAC name of 5-bromo-1-(dimethylamino)benzo[h]isoquinoline-8-carboxylic acid (CID 137464506) is 5-bromo-1-(dimethylamino)benzo[h]isoquinoline-8-carboxylic acid.
What is the SMILES notation for 5-bromo-1-(dimethylamino)benzo[h]isoquinoline-8-carboxylic acid?
The canonical SMILES for 5-bromo-1-(dimethylamino)benzo[h]isoquinoline-8-carboxylic acid is CN(C)c1nccc2c(Br)cc3cc(C(=O)O)ccc3c12.
What is the InChIKey of 5-bromo-1-(dimethylamino)benzo[h]isoquinoline-8-carboxylic acid?
The InChIKey is XQHMWBVIDAHXTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2O2/c1-19(2)15-14-11-4-3-9(16(20)21)7-10(11)8-13(17)12(14)5-6-18-15/h3-8H,1-2H3,(H,20,21).
What are the key properties of 5-bromo-1-(dimethylamino)benzo[h]isoquinoline-8-carboxylic acid?
5-bromo-1-(dimethylamino)benzo[h]isoquinoline-8-carboxylic acid has a molecular weight of 345.20 g/mol, XLogP of 3.91, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-(dimethylamino)benzo[h]isoquinoline-8-carboxylic acid is sourced from PubChem (CID 137464506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).