5,7-dibromo-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid

C15H13Br2NO2 — CID 63462327

IUPAC5,7-dibromo-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid
SMILESCC1CCc2nc3c(Br)cc(Br)cc3c(C(=O)O)c2C1
InChIInChI=1S/C15H13Br2NO2/c1-7-2-3-12-9(4-7)13(15(19)20)10-5-8(16)6-11(17)14(10)18-12/h5-7H,2-4H2,1H3,(H,19,20)
InChIKeyBCBBURUSQWOCED-UHFFFAOYSA-N
MW399.08 g/mol
LogP4.58
Rot. Bonds1

About 5,7-dibromo-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid

5,7-dibromo-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid (PubChem CID 63462327) has the molecular formula C15H13Br2NO2 and a molecular weight of 399.08 g/mol. Its IUPAC name is 5,7-dibromo-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid.

Molecular Properties

Compound Name5,7-dibromo-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid
PubChem CID63462327
Molecular FormulaC15H13Br2NO2
Molecular Weight399.08 g/mol
Exact Mass396.93
IUPAC Name5,7-dibromo-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid
SMILESCC1CCc2nc3c(Br)cc(Br)cc3c(C(=O)O)c2C1
InChIInChI=1S/C15H13Br2NO2/c1-7-2-3-12-9(4-7)13(15(19)20)10-5-8(16)6-11(17)14(10)18-12/h5-7H,2-4H2,1H3,(H,19,20)
InChIKeyBCBBURUSQWOCED-UHFFFAOYSA-N
XLogP4.58
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.08
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5,7-dibromo-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid?
The IUPAC name of 5,7-dibromo-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid (CID 63462327) is 5,7-dibromo-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid.
What is the SMILES notation for 5,7-dibromo-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid?
The canonical SMILES for 5,7-dibromo-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid is CC1CCc2nc3c(Br)cc(Br)cc3c(C(=O)O)c2C1.
What is the InChIKey of 5,7-dibromo-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid?
The InChIKey is BCBBURUSQWOCED-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Br2NO2/c1-7-2-3-12-9(4-7)13(15(19)20)10-5-8(16)6-11(17)14(10)18-12/h5-7H,2-4H2,1H3,(H,19,20).
What are the key properties of 5,7-dibromo-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid?
5,7-dibromo-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid has a molecular weight of 399.08 g/mol, XLogP of 4.58, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dibromo-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid is sourced from PubChem (CID 63462327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).