2-[(4-bromophenyl)-hydroxymethyl]cyclohexan-1-one

C13H15BrO2 — CID 603771

IUPAC2-[(4-bromophenyl)-hydroxymethyl]cyclohexan-1-one
SMILESO=C1CCCCC1C(O)c1ccc(Br)cc1
InChIInChI=1S/C13H15BrO2/c14-10-7-5-9(6-8-10)13(16)11-3-1-2-4-12(11)15/h5-8,11,13,16H,1-4H2
InChIKeyGZGMNLNQWODJCF-UHFFFAOYSA-N
MW283.16 g/mol
LogP3.24
Rot. Bonds2

About 2-[(4-bromophenyl)-hydroxymethyl]cyclohexan-1-one

2-[(4-bromophenyl)-hydroxymethyl]cyclohexan-1-one (PubChem CID 603771) has the molecular formula C13H15BrO2 and a molecular weight of 283.16 g/mol. Its IUPAC name is 2-[(4-bromophenyl)-hydroxymethyl]cyclohexan-1-one.

Molecular Properties

Compound Name2-[(4-bromophenyl)-hydroxymethyl]cyclohexan-1-one
PubChem CID603771
Molecular FormulaC13H15BrO2
Molecular Weight283.16 g/mol
Exact Mass282.03
IUPAC Name2-[(4-bromophenyl)-hydroxymethyl]cyclohexan-1-one
SMILESO=C1CCCCC1C(O)c1ccc(Br)cc1
InChIInChI=1S/C13H15BrO2/c14-10-7-5-9(6-8-10)13(16)11-3-1-2-4-12(11)15/h5-8,11,13,16H,1-4H2
InChIKeyGZGMNLNQWODJCF-UHFFFAOYSA-N
XLogP3.24
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.16
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)-hydroxymethyl]cyclohexan-1-one?
The IUPAC name of 2-[(4-bromophenyl)-hydroxymethyl]cyclohexan-1-one (CID 603771) is 2-[(4-bromophenyl)-hydroxymethyl]cyclohexan-1-one.
What is the SMILES notation for 2-[(4-bromophenyl)-hydroxymethyl]cyclohexan-1-one?
The canonical SMILES for 2-[(4-bromophenyl)-hydroxymethyl]cyclohexan-1-one is O=C1CCCCC1C(O)c1ccc(Br)cc1.
What is the InChIKey of 2-[(4-bromophenyl)-hydroxymethyl]cyclohexan-1-one?
The InChIKey is GZGMNLNQWODJCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrO2/c14-10-7-5-9(6-8-10)13(16)11-3-1-2-4-12(11)15/h5-8,11,13,16H,1-4H2.
What are the key properties of 2-[(4-bromophenyl)-hydroxymethyl]cyclohexan-1-one?
2-[(4-bromophenyl)-hydroxymethyl]cyclohexan-1-one has a molecular weight of 283.16 g/mol, XLogP of 3.24, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)-hydroxymethyl]cyclohexan-1-one is sourced from PubChem (CID 603771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).