7-amino-6-bromoquinoline-5,8-dione

C9H5BrN2O2 — CID 51049631

IUPAC7-amino-6-bromoquinoline-5,8-dione
SMILESNC1=C(Br)C(=O)c2cccnc2C1=O
InChIInChI=1S/C9H5BrN2O2/c10-5-6(11)9(14)7-4(8(5)13)2-1-3-12-7/h1-3H,11H2
InChIKeyHMERIDRZXRVXIZ-UHFFFAOYSA-N
MW253.05 g/mol
LogP1.03
Rot. Bonds

About 7-amino-6-bromoquinoline-5,8-dione

7-amino-6-bromoquinoline-5,8-dione (PubChem CID 51049631) has the molecular formula C9H5BrN2O2 and a molecular weight of 253.05 g/mol. Its IUPAC name is 7-amino-6-bromoquinoline-5,8-dione.

Molecular Properties

Compound Name7-amino-6-bromoquinoline-5,8-dione
PubChem CID51049631
Molecular FormulaC9H5BrN2O2
Molecular Weight253.05 g/mol
Exact Mass251.95
IUPAC Name7-amino-6-bromoquinoline-5,8-dione
SMILESNC1=C(Br)C(=O)c2cccnc2C1=O
InChIInChI=1S/C9H5BrN2O2/c10-5-6(11)9(14)7-4(8(5)13)2-1-3-12-7/h1-3H,11H2
InChIKeyHMERIDRZXRVXIZ-UHFFFAOYSA-N
XLogP1.03
TPSA73.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.05
LogP ≤ 51.03
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 7-amino-6-bromoquinoline-5,8-dione?
The IUPAC name of 7-amino-6-bromoquinoline-5,8-dione (CID 51049631) is 7-amino-6-bromoquinoline-5,8-dione.
What is the SMILES notation for 7-amino-6-bromoquinoline-5,8-dione?
The canonical SMILES for 7-amino-6-bromoquinoline-5,8-dione is NC1=C(Br)C(=O)c2cccnc2C1=O.
What is the InChIKey of 7-amino-6-bromoquinoline-5,8-dione?
The InChIKey is HMERIDRZXRVXIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrN2O2/c10-5-6(11)9(14)7-4(8(5)13)2-1-3-12-7/h1-3H,11H2.
What are the key properties of 7-amino-6-bromoquinoline-5,8-dione?
7-amino-6-bromoquinoline-5,8-dione has a molecular weight of 253.05 g/mol, XLogP of 1.03, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-6-bromoquinoline-5,8-dione is sourced from PubChem (CID 51049631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).