(3-bromoanthracen-2-yl) acetate

C16H11BrO2 — CID 89282630

IUPAC(3-bromoanthracen-2-yl) acetate
SMILESCC(=O)Oc1cc2cc3ccccc3cc2cc1Br
InChIInChI=1S/C16H11BrO2/c1-10(18)19-16-9-14-7-12-5-3-2-4-11(12)6-13(14)8-15(16)17/h2-9H,1H3
InChIKeyCBPYNVKQZDSOIV-UHFFFAOYSA-N
MW315.17 g/mol
LogP4.68
Rot. Bonds1

About (3-bromoanthracen-2-yl) acetate

(3-bromoanthracen-2-yl) acetate (PubChem CID 89282630) has the molecular formula C16H11BrO2 and a molecular weight of 315.17 g/mol. Its IUPAC name is (3-bromoanthracen-2-yl) acetate.

Molecular Properties

Compound Name(3-bromoanthracen-2-yl) acetate
PubChem CID89282630
Molecular FormulaC16H11BrO2
Molecular Weight315.17 g/mol
Exact Mass313.99
IUPAC Name(3-bromoanthracen-2-yl) acetate
SMILESCC(=O)Oc1cc2cc3ccccc3cc2cc1Br
InChIInChI=1S/C16H11BrO2/c1-10(18)19-16-9-14-7-12-5-3-2-4-11(12)6-13(14)8-15(16)17/h2-9H,1H3
InChIKeyCBPYNVKQZDSOIV-UHFFFAOYSA-N
XLogP4.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.17
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', '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 (3-bromoanthracen-2-yl) acetate?
The IUPAC name of (3-bromoanthracen-2-yl) acetate (CID 89282630) is (3-bromoanthracen-2-yl) acetate.
What is the SMILES notation for (3-bromoanthracen-2-yl) acetate?
The canonical SMILES for (3-bromoanthracen-2-yl) acetate is CC(=O)Oc1cc2cc3ccccc3cc2cc1Br.
What is the InChIKey of (3-bromoanthracen-2-yl) acetate?
The InChIKey is CBPYNVKQZDSOIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrO2/c1-10(18)19-16-9-14-7-12-5-3-2-4-11(12)6-13(14)8-15(16)17/h2-9H,1H3.
What are the key properties of (3-bromoanthracen-2-yl) acetate?
(3-bromoanthracen-2-yl) acetate has a molecular weight of 315.17 g/mol, XLogP of 4.68, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromoanthracen-2-yl) acetate is sourced from PubChem (CID 89282630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).