2-bromo-7-hydroxy-3-propan-2-ylcyclohepta-3,5-dien-1-one

C10H13BrO2 — CID 118155001

IUPAC2-bromo-7-hydroxy-3-propan-2-ylcyclohepta-3,5-dien-1-one
SMILESCC(C)C1=CC=CC(O)C(=O)C1Br
InChIInChI=1S/C10H13BrO2/c1-6(2)7-4-3-5-8(12)10(13)9(7)11/h3-6,8-9,12H,1-2H3
InChIKeyFQRVHUWLOZRKME-UHFFFAOYSA-N
MW245.12 g/mol
LogP1.83
Rot. Bonds1

About 2-bromo-7-hydroxy-3-propan-2-ylcyclohepta-3,5-dien-1-one

2-bromo-7-hydroxy-3-propan-2-ylcyclohepta-3,5-dien-1-one (PubChem CID 118155001) has the molecular formula C10H13BrO2 and a molecular weight of 245.12 g/mol. Its IUPAC name is 2-bromo-7-hydroxy-3-propan-2-ylcyclohepta-3,5-dien-1-one.

Molecular Properties

Compound Name2-bromo-7-hydroxy-3-propan-2-ylcyclohepta-3,5-dien-1-one
PubChem CID118155001
Molecular FormulaC10H13BrO2
Molecular Weight245.12 g/mol
Exact Mass244.01
IUPAC Name2-bromo-7-hydroxy-3-propan-2-ylcyclohepta-3,5-dien-1-one
SMILESCC(C)C1=CC=CC(O)C(=O)C1Br
InChIInChI=1S/C10H13BrO2/c1-6(2)7-4-3-5-8(12)10(13)9(7)11/h3-6,8-9,12H,1-2H3
InChIKeyFQRVHUWLOZRKME-UHFFFAOYSA-N
XLogP1.83
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.12
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-7-hydroxy-3-propan-2-ylcyclohepta-3,5-dien-1-one?
The IUPAC name of 2-bromo-7-hydroxy-3-propan-2-ylcyclohepta-3,5-dien-1-one (CID 118155001) is 2-bromo-7-hydroxy-3-propan-2-ylcyclohepta-3,5-dien-1-one.
What is the SMILES notation for 2-bromo-7-hydroxy-3-propan-2-ylcyclohepta-3,5-dien-1-one?
The canonical SMILES for 2-bromo-7-hydroxy-3-propan-2-ylcyclohepta-3,5-dien-1-one is CC(C)C1=CC=CC(O)C(=O)C1Br.
What is the InChIKey of 2-bromo-7-hydroxy-3-propan-2-ylcyclohepta-3,5-dien-1-one?
The InChIKey is FQRVHUWLOZRKME-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrO2/c1-6(2)7-4-3-5-8(12)10(13)9(7)11/h3-6,8-9,12H,1-2H3.
What are the key properties of 2-bromo-7-hydroxy-3-propan-2-ylcyclohepta-3,5-dien-1-one?
2-bromo-7-hydroxy-3-propan-2-ylcyclohepta-3,5-dien-1-one has a molecular weight of 245.12 g/mol, XLogP of 1.83, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-7-hydroxy-3-propan-2-ylcyclohepta-3,5-dien-1-one is sourced from PubChem (CID 118155001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).