2-bromo-3-(4-hydroxy-2-methylphenyl)-4,5,6,6a-tetrahydro-3aH-pentalen-1-one

C15H15BrO2 — CID 25205458

IUPAC2-bromo-3-(4-hydroxy-2-methylphenyl)-4,5,6,6a-tetrahydro-3aH-pentalen-1-one
SMILESCc1cc(O)ccc1C1=C(Br)C(=O)C2CCCC12
InChIInChI=1S/C15H15BrO2/c1-8-7-9(17)5-6-10(8)13-11-3-2-4-12(11)15(18)14(13)16/h5-7,11-12,17H,2-4H2,1H3
InChIKeyNVQZIIFBMBRDSD-UHFFFAOYSA-N
MW307.19 g/mol
LogP3.81
Rot. Bonds1

About 2-bromo-3-(4-hydroxy-2-methylphenyl)-4,5,6,6a-tetrahydro-3aH-pentalen-1-one

2-bromo-3-(4-hydroxy-2-methylphenyl)-4,5,6,6a-tetrahydro-3aH-pentalen-1-one (PubChem CID 25205458) has the molecular formula C15H15BrO2 and a molecular weight of 307.19 g/mol. Its IUPAC name is 2-bromo-3-(4-hydroxy-2-methylphenyl)-4,5,6,6a-tetrahydro-3aH-pentalen-1-one.

Molecular Properties

Compound Name2-bromo-3-(4-hydroxy-2-methylphenyl)-4,5,6,6a-tetrahydro-3aH-pentalen-1-one
PubChem CID25205458
Molecular FormulaC15H15BrO2
Molecular Weight307.19 g/mol
Exact Mass306.03
IUPAC Name2-bromo-3-(4-hydroxy-2-methylphenyl)-4,5,6,6a-tetrahydro-3aH-pentalen-1-one
SMILESCc1cc(O)ccc1C1=C(Br)C(=O)C2CCCC12
InChIInChI=1S/C15H15BrO2/c1-8-7-9(17)5-6-10(8)13-11-3-2-4-12(11)15(18)14(13)16/h5-7,11-12,17H,2-4H2,1H3
InChIKeyNVQZIIFBMBRDSD-UHFFFAOYSA-N
XLogP3.81
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.19
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-(4-hydroxy-2-methylphenyl)-4,5,6,6a-tetrahydro-3aH-pentalen-1-one?
The IUPAC name of 2-bromo-3-(4-hydroxy-2-methylphenyl)-4,5,6,6a-tetrahydro-3aH-pentalen-1-one (CID 25205458) is 2-bromo-3-(4-hydroxy-2-methylphenyl)-4,5,6,6a-tetrahydro-3aH-pentalen-1-one.
What is the SMILES notation for 2-bromo-3-(4-hydroxy-2-methylphenyl)-4,5,6,6a-tetrahydro-3aH-pentalen-1-one?
The canonical SMILES for 2-bromo-3-(4-hydroxy-2-methylphenyl)-4,5,6,6a-tetrahydro-3aH-pentalen-1-one is Cc1cc(O)ccc1C1=C(Br)C(=O)C2CCCC12.
What is the InChIKey of 2-bromo-3-(4-hydroxy-2-methylphenyl)-4,5,6,6a-tetrahydro-3aH-pentalen-1-one?
The InChIKey is NVQZIIFBMBRDSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrO2/c1-8-7-9(17)5-6-10(8)13-11-3-2-4-12(11)15(18)14(13)16/h5-7,11-12,17H,2-4H2,1H3.
What are the key properties of 2-bromo-3-(4-hydroxy-2-methylphenyl)-4,5,6,6a-tetrahydro-3aH-pentalen-1-one?
2-bromo-3-(4-hydroxy-2-methylphenyl)-4,5,6,6a-tetrahydro-3aH-pentalen-1-one has a molecular weight of 307.19 g/mol, XLogP of 3.81, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-(4-hydroxy-2-methylphenyl)-4,5,6,6a-tetrahydro-3aH-pentalen-1-one is sourced from PubChem (CID 25205458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).