2-[(2S)-1-bromopropan-2-yl]-3,5-dimethylcyclopent-2-en-1-one

C10H15BrO — CID 23657223

IUPAC2-[(2S)-1-bromopropan-2-yl]-3,5-dimethylcyclopent-2-en-1-one
SMILESCC1=C([C@H](C)CBr)C(=O)C(C)C1
InChIInChI=1S/C10H15BrO/c1-6-4-7(2)10(12)9(6)8(3)5-11/h7-8H,4-5H2,1-3H3/t7?,8-/m1/s1
InChIKeyZNTXYCSEJNITCD-BRFYHDHCSA-N
MW231.13 g/mol
LogP2.94
Rot. Bonds2

About 2-[(2S)-1-bromopropan-2-yl]-3,5-dimethylcyclopent-2-en-1-one

2-[(2S)-1-bromopropan-2-yl]-3,5-dimethylcyclopent-2-en-1-one (PubChem CID 23657223) has the molecular formula C10H15BrO and a molecular weight of 231.13 g/mol. Its IUPAC name is 2-[(2S)-1-bromopropan-2-yl]-3,5-dimethylcyclopent-2-en-1-one.

Molecular Properties

Compound Name2-[(2S)-1-bromopropan-2-yl]-3,5-dimethylcyclopent-2-en-1-one
PubChem CID23657223
Molecular FormulaC10H15BrO
Molecular Weight231.13 g/mol
Exact Mass230.03
IUPAC Name2-[(2S)-1-bromopropan-2-yl]-3,5-dimethylcyclopent-2-en-1-one
SMILESCC1=C([C@H](C)CBr)C(=O)C(C)C1
InChIInChI=1S/C10H15BrO/c1-6-4-7(2)10(12)9(6)8(3)5-11/h7-8H,4-5H2,1-3H3/t7?,8-/m1/s1
InChIKeyZNTXYCSEJNITCD-BRFYHDHCSA-N
XLogP2.94
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.13
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-[(2S)-1-bromopropan-2-yl]-3,5-dimethylcyclopent-2-en-1-one?
The IUPAC name of 2-[(2S)-1-bromopropan-2-yl]-3,5-dimethylcyclopent-2-en-1-one (CID 23657223) is 2-[(2S)-1-bromopropan-2-yl]-3,5-dimethylcyclopent-2-en-1-one.
What is the SMILES notation for 2-[(2S)-1-bromopropan-2-yl]-3,5-dimethylcyclopent-2-en-1-one?
The canonical SMILES for 2-[(2S)-1-bromopropan-2-yl]-3,5-dimethylcyclopent-2-en-1-one is CC1=C([C@H](C)CBr)C(=O)C(C)C1.
What is the InChIKey of 2-[(2S)-1-bromopropan-2-yl]-3,5-dimethylcyclopent-2-en-1-one?
The InChIKey is ZNTXYCSEJNITCD-BRFYHDHCSA-N. The full InChI is InChI=1S/C10H15BrO/c1-6-4-7(2)10(12)9(6)8(3)5-11/h7-8H,4-5H2,1-3H3/t7?,8-/m1/s1.
What are the key properties of 2-[(2S)-1-bromopropan-2-yl]-3,5-dimethylcyclopent-2-en-1-one?
2-[(2S)-1-bromopropan-2-yl]-3,5-dimethylcyclopent-2-en-1-one has a molecular weight of 231.13 g/mol, XLogP of 2.94, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-bromopropan-2-yl]-3,5-dimethylcyclopent-2-en-1-one is sourced from PubChem (CID 23657223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).