6-bromo-1,3-dimethylazulen-2-ol;phosphoryl trichloride

C12H11BrCl3O2P — CID 91454854

IUPAC6-bromo-1,3-dimethylazulen-2-ol;phosphoryl trichloride
SMILESCc1c2ccc(Br)ccc-2c(C)c1O.O=P(Cl)(Cl)Cl
InChIInChI=1S/C12H11BrO.Cl3OP/c1-7-10-5-3-9(13)4-6-11(10)8(2)12(7)14;1-5(2,3)4/h3-6,14H,1-2H3;
InChIKeyBYJBZPPOXNCBHH-UHFFFAOYSA-N
MW404.46 g/mol
LogP6.69
Rot. Bonds

About 6-bromo-1,3-dimethylazulen-2-ol;phosphoryl trichloride

6-bromo-1,3-dimethylazulen-2-ol;phosphoryl trichloride (PubChem CID 91454854) has the molecular formula C12H11BrCl3O2P and a molecular weight of 404.46 g/mol. Its IUPAC name is 6-bromo-1,3-dimethylazulen-2-ol;phosphoryl trichloride.

Molecular Properties

Compound Name6-bromo-1,3-dimethylazulen-2-ol;phosphoryl trichloride
PubChem CID91454854
Molecular FormulaC12H11BrCl3O2P
Molecular Weight404.46 g/mol
Exact Mass401.87
IUPAC Name6-bromo-1,3-dimethylazulen-2-ol;phosphoryl trichloride
SMILESCc1c2ccc(Br)ccc-2c(C)c1O.O=P(Cl)(Cl)Cl
InChIInChI=1S/C12H11BrO.Cl3OP/c1-7-10-5-3-9(13)4-6-11(10)8(2)12(7)14;1-5(2,3)4/h3-6,14H,1-2H3;
InChIKeyBYJBZPPOXNCBHH-UHFFFAOYSA-N
XLogP6.69
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.46
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-1,3-dimethylazulen-2-ol;phosphoryl trichloride?
The IUPAC name of 6-bromo-1,3-dimethylazulen-2-ol;phosphoryl trichloride (CID 91454854) is 6-bromo-1,3-dimethylazulen-2-ol;phosphoryl trichloride.
What is the SMILES notation for 6-bromo-1,3-dimethylazulen-2-ol;phosphoryl trichloride?
The canonical SMILES for 6-bromo-1,3-dimethylazulen-2-ol;phosphoryl trichloride is Cc1c2ccc(Br)ccc-2c(C)c1O.O=P(Cl)(Cl)Cl.
What is the InChIKey of 6-bromo-1,3-dimethylazulen-2-ol;phosphoryl trichloride?
The InChIKey is BYJBZPPOXNCBHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrO.Cl3OP/c1-7-10-5-3-9(13)4-6-11(10)8(2)12(7)14;1-5(2,3)4/h3-6,14H,1-2H3;.
What are the key properties of 6-bromo-1,3-dimethylazulen-2-ol;phosphoryl trichloride?
6-bromo-1,3-dimethylazulen-2-ol;phosphoryl trichloride has a molecular weight of 404.46 g/mol, XLogP of 6.69, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1,3-dimethylazulen-2-ol;phosphoryl trichloride is sourced from PubChem (CID 91454854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).