2-(2-bromo-5,6-dichloro-9-oxoacridin-10-yl)acetic acid

C15H8BrCl2NO3 — CID 138658101

IUPAC2-(2-bromo-5,6-dichloro-9-oxoacridin-10-yl)acetic acid
SMILESO=C(O)Cn1c2ccc(Br)cc2c(=O)c2ccc(Cl)c(Cl)c21
InChIInChI=1S/C15H8BrCl2NO3/c16-7-1-4-11-9(5-7)15(22)8-2-3-10(17)13(18)14(8)19(11)6-12(20)21/h1-5H,6H2,(H,20,21)
InChIKeyMAHVWPFIFXVPOO-UHFFFAOYSA-N
MW401.04 g/mol
LogP4.31
Rot. Bonds2

About 2-(2-bromo-5,6-dichloro-9-oxoacridin-10-yl)acetic acid

2-(2-bromo-5,6-dichloro-9-oxoacridin-10-yl)acetic acid (PubChem CID 138658101) has the molecular formula C15H8BrCl2NO3 and a molecular weight of 401.04 g/mol. Its IUPAC name is 2-(2-bromo-5,6-dichloro-9-oxoacridin-10-yl)acetic acid.

Molecular Properties

Compound Name2-(2-bromo-5,6-dichloro-9-oxoacridin-10-yl)acetic acid
PubChem CID138658101
Molecular FormulaC15H8BrCl2NO3
Molecular Weight401.04 g/mol
Exact Mass398.91
IUPAC Name2-(2-bromo-5,6-dichloro-9-oxoacridin-10-yl)acetic acid
SMILESO=C(O)Cn1c2ccc(Br)cc2c(=O)c2ccc(Cl)c(Cl)c21
InChIInChI=1S/C15H8BrCl2NO3/c16-7-1-4-11-9(5-7)15(22)8-2-3-10(17)13(18)14(8)19(11)6-12(20)21/h1-5H,6H2,(H,20,21)
InChIKeyMAHVWPFIFXVPOO-UHFFFAOYSA-N
XLogP4.31
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.04
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(2-bromo-5,6-dichloro-9-oxoacridin-10-yl)acetic acid?
The IUPAC name of 2-(2-bromo-5,6-dichloro-9-oxoacridin-10-yl)acetic acid (CID 138658101) is 2-(2-bromo-5,6-dichloro-9-oxoacridin-10-yl)acetic acid.
What is the SMILES notation for 2-(2-bromo-5,6-dichloro-9-oxoacridin-10-yl)acetic acid?
The canonical SMILES for 2-(2-bromo-5,6-dichloro-9-oxoacridin-10-yl)acetic acid is O=C(O)Cn1c2ccc(Br)cc2c(=O)c2ccc(Cl)c(Cl)c21.
What is the InChIKey of 2-(2-bromo-5,6-dichloro-9-oxoacridin-10-yl)acetic acid?
The InChIKey is MAHVWPFIFXVPOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8BrCl2NO3/c16-7-1-4-11-9(5-7)15(22)8-2-3-10(17)13(18)14(8)19(11)6-12(20)21/h1-5H,6H2,(H,20,21).
What are the key properties of 2-(2-bromo-5,6-dichloro-9-oxoacridin-10-yl)acetic acid?
2-(2-bromo-5,6-dichloro-9-oxoacridin-10-yl)acetic acid has a molecular weight of 401.04 g/mol, XLogP of 4.31, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-5,6-dichloro-9-oxoacridin-10-yl)acetic acid is sourced from PubChem (CID 138658101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).