9-bromoimidazo[1,2-d][1,3,4]benzodioxazepine-2-carboxylic acid

C11H7BrN2O4 — CID 142767826

IUPAC9-bromoimidazo[1,2-d][1,3,4]benzodioxazepine-2-carboxylic acid
SMILESO=C(O)c1cn2c(n1)-c1ccc(Br)cc1OCO2
InChIInChI=1S/C11H7BrN2O4/c12-6-1-2-7-9(3-6)17-5-18-14-4-8(11(15)16)13-10(7)14/h1-4H,5H2,(H,15,16)
InChIKeyOLUULOPVJHKSEP-UHFFFAOYSA-N
MW311.09 g/mol
LogP1.79
Rot. Bonds1

About 9-bromoimidazo[1,2-d][1,3,4]benzodioxazepine-2-carboxylic acid

9-bromoimidazo[1,2-d][1,3,4]benzodioxazepine-2-carboxylic acid (PubChem CID 142767826) has the molecular formula C11H7BrN2O4 and a molecular weight of 311.09 g/mol. Its IUPAC name is 9-bromoimidazo[1,2-d][1,3,4]benzodioxazepine-2-carboxylic acid.

Molecular Properties

Compound Name9-bromoimidazo[1,2-d][1,3,4]benzodioxazepine-2-carboxylic acid
PubChem CID142767826
Molecular FormulaC11H7BrN2O4
Molecular Weight311.09 g/mol
Exact Mass309.96
IUPAC Name9-bromoimidazo[1,2-d][1,3,4]benzodioxazepine-2-carboxylic acid
SMILESO=C(O)c1cn2c(n1)-c1ccc(Br)cc1OCO2
InChIInChI=1S/C11H7BrN2O4/c12-6-1-2-7-9(3-6)17-5-18-14-4-8(11(15)16)13-10(7)14/h1-4H,5H2,(H,15,16)
InChIKeyOLUULOPVJHKSEP-UHFFFAOYSA-N
XLogP1.79
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.09
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-bromoimidazo[1,2-d][1,3,4]benzodioxazepine-2-carboxylic acid?
The IUPAC name of 9-bromoimidazo[1,2-d][1,3,4]benzodioxazepine-2-carboxylic acid (CID 142767826) is 9-bromoimidazo[1,2-d][1,3,4]benzodioxazepine-2-carboxylic acid.
What is the SMILES notation for 9-bromoimidazo[1,2-d][1,3,4]benzodioxazepine-2-carboxylic acid?
The canonical SMILES for 9-bromoimidazo[1,2-d][1,3,4]benzodioxazepine-2-carboxylic acid is O=C(O)c1cn2c(n1)-c1ccc(Br)cc1OCO2.
What is the InChIKey of 9-bromoimidazo[1,2-d][1,3,4]benzodioxazepine-2-carboxylic acid?
The InChIKey is OLUULOPVJHKSEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrN2O4/c12-6-1-2-7-9(3-6)17-5-18-14-4-8(11(15)16)13-10(7)14/h1-4H,5H2,(H,15,16).
What are the key properties of 9-bromoimidazo[1,2-d][1,3,4]benzodioxazepine-2-carboxylic acid?
9-bromoimidazo[1,2-d][1,3,4]benzodioxazepine-2-carboxylic acid has a molecular weight of 311.09 g/mol, XLogP of 1.79, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromoimidazo[1,2-d][1,3,4]benzodioxazepine-2-carboxylic acid is sourced from PubChem (CID 142767826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).