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

C15H11BrN2O2 — CID 155660290

IUPAC5-bromo-1-(methylamino)benzo[h]isoquinoline-8-carboxylic acid
SMILESCNc1nccc2c(Br)cc3cc(C(=O)O)ccc3c12
InChIInChI=1S/C15H11BrN2O2/c1-17-14-13-10-3-2-8(15(19)20)6-9(10)7-12(16)11(13)4-5-18-14/h2-7H,1H3,(H,17,18)(H,19,20)
InChIKeySFJKSVOPZBRMLV-UHFFFAOYSA-N
MW331.17 g/mol
LogP3.89
Rot. Bonds2

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

5-bromo-1-(methylamino)benzo[h]isoquinoline-8-carboxylic acid (PubChem CID 155660290) has the molecular formula C15H11BrN2O2 and a molecular weight of 331.17 g/mol. Its IUPAC name is 5-bromo-1-(methylamino)benzo[h]isoquinoline-8-carboxylic acid.

Molecular Properties

Compound Name5-bromo-1-(methylamino)benzo[h]isoquinoline-8-carboxylic acid
PubChem CID155660290
Molecular FormulaC15H11BrN2O2
Molecular Weight331.17 g/mol
Exact Mass330.00
IUPAC Name5-bromo-1-(methylamino)benzo[h]isoquinoline-8-carboxylic acid
SMILESCNc1nccc2c(Br)cc3cc(C(=O)O)ccc3c12
InChIInChI=1S/C15H11BrN2O2/c1-17-14-13-10-3-2-8(15(19)20)6-9(10)7-12(16)11(13)4-5-18-14/h2-7H,1H3,(H,17,18)(H,19,20)
InChIKeySFJKSVOPZBRMLV-UHFFFAOYSA-N
XLogP3.89
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.17
LogP ≤ 53.89
H-Bond Donors ≤ 52
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-(methylamino)benzo[h]isoquinoline-8-carboxylic acid?
The IUPAC name of 5-bromo-1-(methylamino)benzo[h]isoquinoline-8-carboxylic acid (CID 155660290) is 5-bromo-1-(methylamino)benzo[h]isoquinoline-8-carboxylic acid.
What is the SMILES notation for 5-bromo-1-(methylamino)benzo[h]isoquinoline-8-carboxylic acid?
The canonical SMILES for 5-bromo-1-(methylamino)benzo[h]isoquinoline-8-carboxylic acid is CNc1nccc2c(Br)cc3cc(C(=O)O)ccc3c12.
What is the InChIKey of 5-bromo-1-(methylamino)benzo[h]isoquinoline-8-carboxylic acid?
The InChIKey is SFJKSVOPZBRMLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrN2O2/c1-17-14-13-10-3-2-8(15(19)20)6-9(10)7-12(16)11(13)4-5-18-14/h2-7H,1H3,(H,17,18)(H,19,20).
What are the key properties of 5-bromo-1-(methylamino)benzo[h]isoquinoline-8-carboxylic acid?
5-bromo-1-(methylamino)benzo[h]isoquinoline-8-carboxylic acid has a molecular weight of 331.17 g/mol, XLogP of 3.89, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-(methylamino)benzo[h]isoquinoline-8-carboxylic acid is sourced from PubChem (CID 155660290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).