6-bromo-7-(methylamino)isoquinoline-5,8-dione

C10H7BrN2O2 — CID 2596

IUPAC6-bromo-7-(methylamino)isoquinoline-5,8-dione
SMILESCNC1=C(Br)C(=O)c2ccncc2C1=O
InChIInChI=1S/C10H7BrN2O2/c1-12-8-7(11)9(14)5-2-3-13-4-6(5)10(8)15/h2-4,12H,1H3
InChIKeyYZQJGPPACTZUKY-UHFFFAOYSA-N
MW267.08 g/mol
LogP1.29
Rot. Bonds1

About 6-bromo-7-(methylamino)isoquinoline-5,8-dione

6-bromo-7-(methylamino)isoquinoline-5,8-dione (PubChem CID 2596) has the molecular formula C10H7BrN2O2 and a molecular weight of 267.08 g/mol. Its IUPAC name is 6-bromo-7-(methylamino)isoquinoline-5,8-dione.

Molecular Properties

Compound Name6-bromo-7-(methylamino)isoquinoline-5,8-dione
PubChem CID2596
Molecular FormulaC10H7BrN2O2
Molecular Weight267.08 g/mol
Exact Mass265.97
IUPAC Name6-bromo-7-(methylamino)isoquinoline-5,8-dione
SMILESCNC1=C(Br)C(=O)c2ccncc2C1=O
InChIInChI=1S/C10H7BrN2O2/c1-12-8-7(11)9(14)5-2-3-13-4-6(5)10(8)15/h2-4,12H,1H3
InChIKeyYZQJGPPACTZUKY-UHFFFAOYSA-N
XLogP1.29
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.08
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-7-(methylamino)isoquinoline-5,8-dione?
The IUPAC name of 6-bromo-7-(methylamino)isoquinoline-5,8-dione (CID 2596) is 6-bromo-7-(methylamino)isoquinoline-5,8-dione.
What is the SMILES notation for 6-bromo-7-(methylamino)isoquinoline-5,8-dione?
The canonical SMILES for 6-bromo-7-(methylamino)isoquinoline-5,8-dione is CNC1=C(Br)C(=O)c2ccncc2C1=O.
What is the InChIKey of 6-bromo-7-(methylamino)isoquinoline-5,8-dione?
The InChIKey is YZQJGPPACTZUKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrN2O2/c1-12-8-7(11)9(14)5-2-3-13-4-6(5)10(8)15/h2-4,12H,1H3.
What are the key properties of 6-bromo-7-(methylamino)isoquinoline-5,8-dione?
6-bromo-7-(methylamino)isoquinoline-5,8-dione has a molecular weight of 267.08 g/mol, XLogP of 1.29, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-7-(methylamino)isoquinoline-5,8-dione is sourced from PubChem (CID 2596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).