1-[3-(3-bromophenyl)-2-hydroxy-2-methylcyclopropyl]ethanone

C12H13BrO2 — CID 138653379

IUPAC1-[3-(3-bromophenyl)-2-hydroxy-2-methylcyclopropyl]ethanone
SMILESCC(=O)C1C(c2cccc(Br)c2)C1(C)O
InChIInChI=1S/C12H13BrO2/c1-7(14)10-11(12(10,2)15)8-4-3-5-9(13)6-8/h3-6,10-11,15H,1-2H3
InChIKeyZLLPZNIFVDPVHM-UHFFFAOYSA-N
MW269.14 g/mol
LogP2.50
Rot. Bonds2

About 1-[3-(3-bromophenyl)-2-hydroxy-2-methylcyclopropyl]ethanone

1-[3-(3-bromophenyl)-2-hydroxy-2-methylcyclopropyl]ethanone (PubChem CID 138653379) has the molecular formula C12H13BrO2 and a molecular weight of 269.14 g/mol. Its IUPAC name is 1-[3-(3-bromophenyl)-2-hydroxy-2-methylcyclopropyl]ethanone.

Molecular Properties

Compound Name1-[3-(3-bromophenyl)-2-hydroxy-2-methylcyclopropyl]ethanone
PubChem CID138653379
Molecular FormulaC12H13BrO2
Molecular Weight269.14 g/mol
Exact Mass268.01
IUPAC Name1-[3-(3-bromophenyl)-2-hydroxy-2-methylcyclopropyl]ethanone
SMILESCC(=O)C1C(c2cccc(Br)c2)C1(C)O
InChIInChI=1S/C12H13BrO2/c1-7(14)10-11(12(10,2)15)8-4-3-5-9(13)6-8/h3-6,10-11,15H,1-2H3
InChIKeyZLLPZNIFVDPVHM-UHFFFAOYSA-N
XLogP2.50
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.14
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-bromophenyl)-2-hydroxy-2-methylcyclopropyl]ethanone?
The IUPAC name of 1-[3-(3-bromophenyl)-2-hydroxy-2-methylcyclopropyl]ethanone (CID 138653379) is 1-[3-(3-bromophenyl)-2-hydroxy-2-methylcyclopropyl]ethanone.
What is the SMILES notation for 1-[3-(3-bromophenyl)-2-hydroxy-2-methylcyclopropyl]ethanone?
The canonical SMILES for 1-[3-(3-bromophenyl)-2-hydroxy-2-methylcyclopropyl]ethanone is CC(=O)C1C(c2cccc(Br)c2)C1(C)O.
What is the InChIKey of 1-[3-(3-bromophenyl)-2-hydroxy-2-methylcyclopropyl]ethanone?
The InChIKey is ZLLPZNIFVDPVHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO2/c1-7(14)10-11(12(10,2)15)8-4-3-5-9(13)6-8/h3-6,10-11,15H,1-2H3.
What are the key properties of 1-[3-(3-bromophenyl)-2-hydroxy-2-methylcyclopropyl]ethanone?
1-[3-(3-bromophenyl)-2-hydroxy-2-methylcyclopropyl]ethanone has a molecular weight of 269.14 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-bromophenyl)-2-hydroxy-2-methylcyclopropyl]ethanone is sourced from PubChem (CID 138653379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).