3-bromo-1-hydroxy-1,4-dimethyl-7-propan-2-ylazulen-5-one

C15H17BrO2 — CID 15768225

IUPAC3-bromo-1-hydroxy-1,4-dimethyl-7-propan-2-ylazulen-5-one
SMILESCc1c2c(cc(C(C)C)cc1=O)C(C)(O)C=C2Br
InChIInChI=1S/C15H17BrO2/c1-8(2)10-5-11-14(9(3)13(17)6-10)12(16)7-15(11,4)18/h5-8,18H,1-4H3
InChIKeyIVGOHCXFEBTNMZ-UHFFFAOYSA-N
MW309.20 g/mol
LogP3.44
Rot. Bonds1

About 3-bromo-1-hydroxy-1,4-dimethyl-7-propan-2-ylazulen-5-one

3-bromo-1-hydroxy-1,4-dimethyl-7-propan-2-ylazulen-5-one (PubChem CID 15768225) has the molecular formula C15H17BrO2 and a molecular weight of 309.20 g/mol. Its IUPAC name is 3-bromo-1-hydroxy-1,4-dimethyl-7-propan-2-ylazulen-5-one.

Molecular Properties

Compound Name3-bromo-1-hydroxy-1,4-dimethyl-7-propan-2-ylazulen-5-one
PubChem CID15768225
Molecular FormulaC15H17BrO2
Molecular Weight309.20 g/mol
Exact Mass308.04
IUPAC Name3-bromo-1-hydroxy-1,4-dimethyl-7-propan-2-ylazulen-5-one
SMILESCc1c2c(cc(C(C)C)cc1=O)C(C)(O)C=C2Br
InChIInChI=1S/C15H17BrO2/c1-8(2)10-5-11-14(9(3)13(17)6-10)12(16)7-15(11,4)18/h5-8,18H,1-4H3
InChIKeyIVGOHCXFEBTNMZ-UHFFFAOYSA-N
XLogP3.44
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.20
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1S)-1-hydroxy-1,4-dimethyl-7-propan-2-yl-2,3-dihydroazulen-5-one
CID 164611810

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-hydroxy-1,4-dimethyl-7-propan-2-ylazulen-5-one?
The IUPAC name of 3-bromo-1-hydroxy-1,4-dimethyl-7-propan-2-ylazulen-5-one (CID 15768225) is 3-bromo-1-hydroxy-1,4-dimethyl-7-propan-2-ylazulen-5-one.
What is the SMILES notation for 3-bromo-1-hydroxy-1,4-dimethyl-7-propan-2-ylazulen-5-one?
The canonical SMILES for 3-bromo-1-hydroxy-1,4-dimethyl-7-propan-2-ylazulen-5-one is Cc1c2c(cc(C(C)C)cc1=O)C(C)(O)C=C2Br.
What is the InChIKey of 3-bromo-1-hydroxy-1,4-dimethyl-7-propan-2-ylazulen-5-one?
The InChIKey is IVGOHCXFEBTNMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrO2/c1-8(2)10-5-11-14(9(3)13(17)6-10)12(16)7-15(11,4)18/h5-8,18H,1-4H3.
What are the key properties of 3-bromo-1-hydroxy-1,4-dimethyl-7-propan-2-ylazulen-5-one?
3-bromo-1-hydroxy-1,4-dimethyl-7-propan-2-ylazulen-5-one has a molecular weight of 309.20 g/mol, XLogP of 3.44, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-hydroxy-1,4-dimethyl-7-propan-2-ylazulen-5-one is sourced from PubChem (CID 15768225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).