7-bromo-4-oxo-4aH-quinoline-3-carboxylic acid

C10H6BrNO3 — CID 71304020

IUPAC7-bromo-4-oxo-4aH-quinoline-3-carboxylic acid
SMILESO=C(O)C1=CN=C2C=C(Br)C=CC2C1=O
InChIInChI=1S/C10H6BrNO3/c11-5-1-2-6-8(3-5)12-4-7(9(6)13)10(14)15/h1-4,6H,(H,14,15)
InChIKeyBPSFZKNDHIGCJZ-UHFFFAOYSA-N
MW268.07 g/mol
LogP1.44
Rot. Bonds1

About 7-bromo-4-oxo-4aH-quinoline-3-carboxylic acid

7-bromo-4-oxo-4aH-quinoline-3-carboxylic acid (PubChem CID 71304020) has the molecular formula C10H6BrNO3 and a molecular weight of 268.07 g/mol. Its IUPAC name is 7-bromo-4-oxo-4aH-quinoline-3-carboxylic acid.

Molecular Properties

Compound Name7-bromo-4-oxo-4aH-quinoline-3-carboxylic acid
PubChem CID71304020
Molecular FormulaC10H6BrNO3
Molecular Weight268.07 g/mol
Exact Mass266.95
IUPAC Name7-bromo-4-oxo-4aH-quinoline-3-carboxylic acid
SMILESO=C(O)C1=CN=C2C=C(Br)C=CC2C1=O
InChIInChI=1S/C10H6BrNO3/c11-5-1-2-6-8(3-5)12-4-7(9(6)13)10(14)15/h1-4,6H,(H,14,15)
InChIKeyBPSFZKNDHIGCJZ-UHFFFAOYSA-N
XLogP1.44
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.07
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-4-oxo-4aH-quinoline-3-carboxylic acid?
The IUPAC name of 7-bromo-4-oxo-4aH-quinoline-3-carboxylic acid (CID 71304020) is 7-bromo-4-oxo-4aH-quinoline-3-carboxylic acid.
What is the SMILES notation for 7-bromo-4-oxo-4aH-quinoline-3-carboxylic acid?
The canonical SMILES for 7-bromo-4-oxo-4aH-quinoline-3-carboxylic acid is O=C(O)C1=CN=C2C=C(Br)C=CC2C1=O.
What is the InChIKey of 7-bromo-4-oxo-4aH-quinoline-3-carboxylic acid?
The InChIKey is BPSFZKNDHIGCJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrNO3/c11-5-1-2-6-8(3-5)12-4-7(9(6)13)10(14)15/h1-4,6H,(H,14,15).
What are the key properties of 7-bromo-4-oxo-4aH-quinoline-3-carboxylic acid?
7-bromo-4-oxo-4aH-quinoline-3-carboxylic acid has a molecular weight of 268.07 g/mol, XLogP of 1.44, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-4-oxo-4aH-quinoline-3-carboxylic acid is sourced from PubChem (CID 71304020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).