2-bromo-11-oxopyrido[2,1-b]quinazoline-8-carboxylic acid

C13H7BrN2O3 — CID 3053969

IUPAC2-bromo-11-oxopyrido[2,1-b]quinazoline-8-carboxylic acid
SMILESO=C(O)c1ccc2nc3ccc(Br)cc3c(=O)n2c1
InChIInChI=1S/C13H7BrN2O3/c14-8-2-3-10-9(5-8)12(17)16-6-7(13(18)19)1-4-11(16)15-10/h1-6H,(H,18,19)
InChIKeyZQBBGEMIULQPFZ-UHFFFAOYSA-N
MW319.11 g/mol
LogP2.31
Rot. Bonds1

About 2-bromo-11-oxopyrido[2,1-b]quinazoline-8-carboxylic acid

2-bromo-11-oxopyrido[2,1-b]quinazoline-8-carboxylic acid (PubChem CID 3053969) has the molecular formula C13H7BrN2O3 and a molecular weight of 319.11 g/mol. Its IUPAC name is 2-bromo-11-oxopyrido[2,1-b]quinazoline-8-carboxylic acid.

Molecular Properties

Compound Name2-bromo-11-oxopyrido[2,1-b]quinazoline-8-carboxylic acid
PubChem CID3053969
Molecular FormulaC13H7BrN2O3
Molecular Weight319.11 g/mol
Exact Mass317.96
IUPAC Name2-bromo-11-oxopyrido[2,1-b]quinazoline-8-carboxylic acid
SMILESO=C(O)c1ccc2nc3ccc(Br)cc3c(=O)n2c1
InChIInChI=1S/C13H7BrN2O3/c14-8-2-3-10-9(5-8)12(17)16-6-7(13(18)19)1-4-11(16)15-10/h1-6H,(H,18,19)
InChIKeyZQBBGEMIULQPFZ-UHFFFAOYSA-N
XLogP2.31
TPSA71.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.11
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-11-oxopyrido[2,1-b]quinazoline-8-carboxylic acid?
The IUPAC name of 2-bromo-11-oxopyrido[2,1-b]quinazoline-8-carboxylic acid (CID 3053969) is 2-bromo-11-oxopyrido[2,1-b]quinazoline-8-carboxylic acid.
What is the SMILES notation for 2-bromo-11-oxopyrido[2,1-b]quinazoline-8-carboxylic acid?
The canonical SMILES for 2-bromo-11-oxopyrido[2,1-b]quinazoline-8-carboxylic acid is O=C(O)c1ccc2nc3ccc(Br)cc3c(=O)n2c1.
What is the InChIKey of 2-bromo-11-oxopyrido[2,1-b]quinazoline-8-carboxylic acid?
The InChIKey is ZQBBGEMIULQPFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrN2O3/c14-8-2-3-10-9(5-8)12(17)16-6-7(13(18)19)1-4-11(16)15-10/h1-6H,(H,18,19).
What are the key properties of 2-bromo-11-oxopyrido[2,1-b]quinazoline-8-carboxylic acid?
2-bromo-11-oxopyrido[2,1-b]quinazoline-8-carboxylic acid has a molecular weight of 319.11 g/mol, XLogP of 2.31, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-11-oxopyrido[2,1-b]quinazoline-8-carboxylic acid is sourced from PubChem (CID 3053969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).