2-[(2-bromophenyl)methyl]cyclohexane-1,3-dione

C13H13BrO2 — CID 14791424

IUPAC2-[(2-bromophenyl)methyl]cyclohexane-1,3-dione
SMILESO=C1CCCC(=O)C1Cc1ccccc1Br
InChIInChI=1S/C13H13BrO2/c14-11-5-2-1-4-9(11)8-10-12(15)6-3-7-13(10)16/h1-2,4-5,10H,3,6-8H2
InChIKeyDCZPPRYIGSGPIV-UHFFFAOYSA-N
MW281.15 g/mol
LogP2.93
Rot. Bonds2

About 2-[(2-bromophenyl)methyl]cyclohexane-1,3-dione

2-[(2-bromophenyl)methyl]cyclohexane-1,3-dione (PubChem CID 14791424) has the molecular formula C13H13BrO2 and a molecular weight of 281.15 g/mol. Its IUPAC name is 2-[(2-bromophenyl)methyl]cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[(2-bromophenyl)methyl]cyclohexane-1,3-dione
PubChem CID14791424
Molecular FormulaC13H13BrO2
Molecular Weight281.15 g/mol
Exact Mass280.01
IUPAC Name2-[(2-bromophenyl)methyl]cyclohexane-1,3-dione
SMILESO=C1CCCC(=O)C1Cc1ccccc1Br
InChIInChI=1S/C13H13BrO2/c14-11-5-2-1-4-9(11)8-10-12(15)6-3-7-13(10)16/h1-2,4-5,10H,3,6-8H2
InChIKeyDCZPPRYIGSGPIV-UHFFFAOYSA-N
XLogP2.93
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.15
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromophenyl)methyl]cyclohexane-1,3-dione?
The IUPAC name of 2-[(2-bromophenyl)methyl]cyclohexane-1,3-dione (CID 14791424) is 2-[(2-bromophenyl)methyl]cyclohexane-1,3-dione.
What is the SMILES notation for 2-[(2-bromophenyl)methyl]cyclohexane-1,3-dione?
The canonical SMILES for 2-[(2-bromophenyl)methyl]cyclohexane-1,3-dione is O=C1CCCC(=O)C1Cc1ccccc1Br.
What is the InChIKey of 2-[(2-bromophenyl)methyl]cyclohexane-1,3-dione?
The InChIKey is DCZPPRYIGSGPIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrO2/c14-11-5-2-1-4-9(11)8-10-12(15)6-3-7-13(10)16/h1-2,4-5,10H,3,6-8H2.
What are the key properties of 2-[(2-bromophenyl)methyl]cyclohexane-1,3-dione?
2-[(2-bromophenyl)methyl]cyclohexane-1,3-dione has a molecular weight of 281.15 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromophenyl)methyl]cyclohexane-1,3-dione is sourced from PubChem (CID 14791424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).