(1,8-dichloro-9,10-dihydroanthracen-9-yl) 2-bromoacetate

C16H11BrCl2O2 — CID 101140247

IUPAC(1,8-dichloro-9,10-dihydroanthracen-9-yl) 2-bromoacetate
SMILESO=C(CBr)OC1c2c(Cl)cccc2Cc2cccc(Cl)c21
InChIInChI=1S/C16H11BrCl2O2/c17-8-13(20)21-16-14-9(3-1-5-11(14)18)7-10-4-2-6-12(19)15(10)16/h1-6,16H,7-8H2
InChIKeyPCFACVNWFLEHMU-UHFFFAOYSA-N
MW386.07 g/mol
LogP4.93
Rot. Bonds2

About (1,8-dichloro-9,10-dihydroanthracen-9-yl) 2-bromoacetate

(1,8-dichloro-9,10-dihydroanthracen-9-yl) 2-bromoacetate (PubChem CID 101140247) has the molecular formula C16H11BrCl2O2 and a molecular weight of 386.07 g/mol. Its IUPAC name is (1,8-dichloro-9,10-dihydroanthracen-9-yl) 2-bromoacetate.

Molecular Properties

Compound Name(1,8-dichloro-9,10-dihydroanthracen-9-yl) 2-bromoacetate
PubChem CID101140247
Molecular FormulaC16H11BrCl2O2
Molecular Weight386.07 g/mol
Exact Mass383.93
IUPAC Name(1,8-dichloro-9,10-dihydroanthracen-9-yl) 2-bromoacetate
SMILESO=C(CBr)OC1c2c(Cl)cccc2Cc2cccc(Cl)c21
InChIInChI=1S/C16H11BrCl2O2/c17-8-13(20)21-16-14-9(3-1-5-11(14)18)7-10-4-2-6-12(19)15(10)16/h1-6,16H,7-8H2
InChIKeyPCFACVNWFLEHMU-UHFFFAOYSA-N
XLogP4.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.07
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1,8-dichloro-9,10-dihydroanthracen-9-yl) 2-bromoacetate?
The IUPAC name of (1,8-dichloro-9,10-dihydroanthracen-9-yl) 2-bromoacetate (CID 101140247) is (1,8-dichloro-9,10-dihydroanthracen-9-yl) 2-bromoacetate.
What is the SMILES notation for (1,8-dichloro-9,10-dihydroanthracen-9-yl) 2-bromoacetate?
The canonical SMILES for (1,8-dichloro-9,10-dihydroanthracen-9-yl) 2-bromoacetate is O=C(CBr)OC1c2c(Cl)cccc2Cc2cccc(Cl)c21.
What is the InChIKey of (1,8-dichloro-9,10-dihydroanthracen-9-yl) 2-bromoacetate?
The InChIKey is PCFACVNWFLEHMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrCl2O2/c17-8-13(20)21-16-14-9(3-1-5-11(14)18)7-10-4-2-6-12(19)15(10)16/h1-6,16H,7-8H2.
What are the key properties of (1,8-dichloro-9,10-dihydroanthracen-9-yl) 2-bromoacetate?
(1,8-dichloro-9,10-dihydroanthracen-9-yl) 2-bromoacetate has a molecular weight of 386.07 g/mol, XLogP of 4.93, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1,8-dichloro-9,10-dihydroanthracen-9-yl) 2-bromoacetate is sourced from PubChem (CID 101140247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).