3-(2-bromoethyl)-1,6,8-trimethoxyanthracene-9,10-dione

C19H17BrO5 — CID 174622145

IUPAC3-(2-bromoethyl)-1,6,8-trimethoxyanthracene-9,10-dione
SMILESCOc1cc(OC)c2c(c1)C(=O)c1cc(CCBr)cc(OC)c1C2=O
InChIInChI=1S/C19H17BrO5/c1-23-11-8-13-17(15(9-11)25-3)19(22)16-12(18(13)21)6-10(4-5-20)7-14(16)24-2/h6-9H,4-5H2,1-3H3
InChIKeyRNFKEJVSJPFASE-UHFFFAOYSA-N
MW405.24 g/mol
LogP3.43
Rot. Bonds5

About 3-(2-bromoethyl)-1,6,8-trimethoxyanthracene-9,10-dione

3-(2-bromoethyl)-1,6,8-trimethoxyanthracene-9,10-dione (PubChem CID 174622145) has the molecular formula C19H17BrO5 and a molecular weight of 405.24 g/mol. Its IUPAC name is 3-(2-bromoethyl)-1,6,8-trimethoxyanthracene-9,10-dione.

Molecular Properties

Compound Name3-(2-bromoethyl)-1,6,8-trimethoxyanthracene-9,10-dione
PubChem CID174622145
Molecular FormulaC19H17BrO5
Molecular Weight405.24 g/mol
Exact Mass404.03
IUPAC Name3-(2-bromoethyl)-1,6,8-trimethoxyanthracene-9,10-dione
SMILESCOc1cc(OC)c2c(c1)C(=O)c1cc(CCBr)cc(OC)c1C2=O
InChIInChI=1S/C19H17BrO5/c1-23-11-8-13-17(15(9-11)25-3)19(22)16-12(18(13)21)6-10(4-5-20)7-14(16)24-2/h6-9H,4-5H2,1-3H3
InChIKeyRNFKEJVSJPFASE-UHFFFAOYSA-N
XLogP3.43
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.24
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-bromoethyl)-1,6,8-trimethoxyanthracene-9,10-dione?
The IUPAC name of 3-(2-bromoethyl)-1,6,8-trimethoxyanthracene-9,10-dione (CID 174622145) is 3-(2-bromoethyl)-1,6,8-trimethoxyanthracene-9,10-dione.
What is the SMILES notation for 3-(2-bromoethyl)-1,6,8-trimethoxyanthracene-9,10-dione?
The canonical SMILES for 3-(2-bromoethyl)-1,6,8-trimethoxyanthracene-9,10-dione is COc1cc(OC)c2c(c1)C(=O)c1cc(CCBr)cc(OC)c1C2=O.
What is the InChIKey of 3-(2-bromoethyl)-1,6,8-trimethoxyanthracene-9,10-dione?
The InChIKey is RNFKEJVSJPFASE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrO5/c1-23-11-8-13-17(15(9-11)25-3)19(22)16-12(18(13)21)6-10(4-5-20)7-14(16)24-2/h6-9H,4-5H2,1-3H3.
What are the key properties of 3-(2-bromoethyl)-1,6,8-trimethoxyanthracene-9,10-dione?
3-(2-bromoethyl)-1,6,8-trimethoxyanthracene-9,10-dione has a molecular weight of 405.24 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromoethyl)-1,6,8-trimethoxyanthracene-9,10-dione is sourced from PubChem (CID 174622145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).