(1,3-dibromoazulen-5-yl) acetate

C12H8Br2O2 — CID 23261467

IUPAC(1,3-dibromoazulen-5-yl) acetate
SMILESCC(=O)Oc1cccc2c(Br)cc(Br)c-2c1
InChIInChI=1S/C12H8Br2O2/c1-7(15)16-8-3-2-4-9-10(5-8)12(14)6-11(9)13/h2-6H,1H3
InChIKeyZQNOELWNUWLOIX-UHFFFAOYSA-N
MW344.00 g/mol
LogP4.24
Rot. Bonds1

About (1,3-dibromoazulen-5-yl) acetate

(1,3-dibromoazulen-5-yl) acetate (PubChem CID 23261467) has the molecular formula C12H8Br2O2 and a molecular weight of 344.00 g/mol. Its IUPAC name is (1,3-dibromoazulen-5-yl) acetate.

Molecular Properties

Compound Name(1,3-dibromoazulen-5-yl) acetate
PubChem CID23261467
Molecular FormulaC12H8Br2O2
Molecular Weight344.00 g/mol
Exact Mass341.89
IUPAC Name(1,3-dibromoazulen-5-yl) acetate
SMILESCC(=O)Oc1cccc2c(Br)cc(Br)c-2c1
InChIInChI=1S/C12H8Br2O2/c1-7(15)16-8-3-2-4-9-10(5-8)12(14)6-11(9)13/h2-6H,1H3
InChIKeyZQNOELWNUWLOIX-UHFFFAOYSA-N
XLogP4.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.00
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[3-(3-bromobenzoyl)phenyl] acetate
CID 24722940
[4-(3-acetyloxyphenoxy)phenyl] acetate
CID 23459901
(3-propylphenyl) acetate
CID 44589271
[3-(2-bromoacetyl)phenyl] acetate
CID 23289276
[3-(2-bromo-2,2-difluoroacetyl)phenyl] acetate
CID 146010595
[3-(trifluoromethoxy)phenyl] acetate
CID 20717735
[3-(1-hydroxyethyl)phenyl] acetate
CID 11030413
methyl 3-acetyloxybenzoate
CID 577969
phenyl acetate;hydroiodide
CID 172788123
[3-[(2-bromophenyl)carbamoylamino]phenyl] acetate
CID 108865321
[3-(3-iodopropyl)phenyl] acetate
CID 68985317
(3-carbamothioylphenyl) acetate
CID 97046721

Frequently Asked Questions

What is the IUPAC name of (1,3-dibromoazulen-5-yl) acetate?
The IUPAC name of (1,3-dibromoazulen-5-yl) acetate (CID 23261467) is (1,3-dibromoazulen-5-yl) acetate.
What is the SMILES notation for (1,3-dibromoazulen-5-yl) acetate?
The canonical SMILES for (1,3-dibromoazulen-5-yl) acetate is CC(=O)Oc1cccc2c(Br)cc(Br)c-2c1.
What is the InChIKey of (1,3-dibromoazulen-5-yl) acetate?
The InChIKey is ZQNOELWNUWLOIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Br2O2/c1-7(15)16-8-3-2-4-9-10(5-8)12(14)6-11(9)13/h2-6H,1H3.
What are the key properties of (1,3-dibromoazulen-5-yl) acetate?
(1,3-dibromoazulen-5-yl) acetate has a molecular weight of 344.00 g/mol, XLogP of 4.24, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dibromoazulen-5-yl) acetate is sourced from PubChem (CID 23261467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).