6-(2,7-dibromo-9-oxoacridin-10-yl)hexanoic acid

C19H17Br2NO3 — CID 66663771

IUPAC6-(2,7-dibromo-9-oxoacridin-10-yl)hexanoic acid
SMILESO=C(O)CCCCCn1c2ccc(Br)cc2c(=O)c2cc(Br)ccc21
InChIInChI=1S/C19H17Br2NO3/c20-12-5-7-16-14(10-12)19(25)15-11-13(21)6-8-17(15)22(16)9-3-1-2-4-18(23)24/h5-8,10-11H,1-4,9H2,(H,23,24)
InChIKeyVCEFFTHIUJCBGC-UHFFFAOYSA-N
MW467.16 g/mol
LogP5.32
Rot. Bonds6

About 6-(2,7-dibromo-9-oxoacridin-10-yl)hexanoic acid

6-(2,7-dibromo-9-oxoacridin-10-yl)hexanoic acid (PubChem CID 66663771) has the molecular formula C19H17Br2NO3 and a molecular weight of 467.16 g/mol. Its IUPAC name is 6-(2,7-dibromo-9-oxoacridin-10-yl)hexanoic acid.

Molecular Properties

Compound Name6-(2,7-dibromo-9-oxoacridin-10-yl)hexanoic acid
PubChem CID66663771
Molecular FormulaC19H17Br2NO3
Molecular Weight467.16 g/mol
Exact Mass464.96
IUPAC Name6-(2,7-dibromo-9-oxoacridin-10-yl)hexanoic acid
SMILESO=C(O)CCCCCn1c2ccc(Br)cc2c(=O)c2cc(Br)ccc21
InChIInChI=1S/C19H17Br2NO3/c20-12-5-7-16-14(10-12)19(25)15-11-13(21)6-8-17(15)22(16)9-3-1-2-4-18(23)24/h5-8,10-11H,1-4,9H2,(H,23,24)
InChIKeyVCEFFTHIUJCBGC-UHFFFAOYSA-N
XLogP5.32
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.16
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(2,7-dibromo-9-oxoacridin-10-yl)hexanoic acid?
The IUPAC name of 6-(2,7-dibromo-9-oxoacridin-10-yl)hexanoic acid (CID 66663771) is 6-(2,7-dibromo-9-oxoacridin-10-yl)hexanoic acid.
What is the SMILES notation for 6-(2,7-dibromo-9-oxoacridin-10-yl)hexanoic acid?
The canonical SMILES for 6-(2,7-dibromo-9-oxoacridin-10-yl)hexanoic acid is O=C(O)CCCCCn1c2ccc(Br)cc2c(=O)c2cc(Br)ccc21.
What is the InChIKey of 6-(2,7-dibromo-9-oxoacridin-10-yl)hexanoic acid?
The InChIKey is VCEFFTHIUJCBGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Br2NO3/c20-12-5-7-16-14(10-12)19(25)15-11-13(21)6-8-17(15)22(16)9-3-1-2-4-18(23)24/h5-8,10-11H,1-4,9H2,(H,23,24).
What are the key properties of 6-(2,7-dibromo-9-oxoacridin-10-yl)hexanoic acid?
6-(2,7-dibromo-9-oxoacridin-10-yl)hexanoic acid has a molecular weight of 467.16 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,7-dibromo-9-oxoacridin-10-yl)hexanoic acid is sourced from PubChem (CID 66663771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).