2-(3-bromopropyl)-3-methylcyclopent-2-en-1-one

C9H13BrO — CID 121286799

IUPAC2-(3-bromopropyl)-3-methylcyclopent-2-en-1-one
SMILESCC1=C(CCCBr)C(=O)CC1
InChIInChI=1S/C9H13BrO/c1-7-4-5-9(11)8(7)3-2-6-10/h2-6H2,1H3
InChIKeyKNTXMROSDDBDMO-UHFFFAOYSA-N
MW217.11 g/mol
LogP2.84
Rot. Bonds3

About 2-(3-bromopropyl)-3-methylcyclopent-2-en-1-one

2-(3-bromopropyl)-3-methylcyclopent-2-en-1-one (PubChem CID 121286799) has the molecular formula C9H13BrO and a molecular weight of 217.11 g/mol. Its IUPAC name is 2-(3-bromopropyl)-3-methylcyclopent-2-en-1-one.

Molecular Properties

Compound Name2-(3-bromopropyl)-3-methylcyclopent-2-en-1-one
PubChem CID121286799
Molecular FormulaC9H13BrO
Molecular Weight217.11 g/mol
Exact Mass216.01
IUPAC Name2-(3-bromopropyl)-3-methylcyclopent-2-en-1-one
SMILESCC1=C(CCCBr)C(=O)CC1
InChIInChI=1S/C9H13BrO/c1-7-4-5-9(11)8(7)3-2-6-10/h2-6H2,1H3
InChIKeyKNTXMROSDDBDMO-UHFFFAOYSA-N
XLogP2.84
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.11
LogP ≤ 52.84
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-(3-bromopropyl)-3-methylcyclopent-2-en-1-one?
The IUPAC name of 2-(3-bromopropyl)-3-methylcyclopent-2-en-1-one (CID 121286799) is 2-(3-bromopropyl)-3-methylcyclopent-2-en-1-one.
What is the SMILES notation for 2-(3-bromopropyl)-3-methylcyclopent-2-en-1-one?
The canonical SMILES for 2-(3-bromopropyl)-3-methylcyclopent-2-en-1-one is CC1=C(CCCBr)C(=O)CC1.
What is the InChIKey of 2-(3-bromopropyl)-3-methylcyclopent-2-en-1-one?
The InChIKey is KNTXMROSDDBDMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrO/c1-7-4-5-9(11)8(7)3-2-6-10/h2-6H2,1H3.
What are the key properties of 2-(3-bromopropyl)-3-methylcyclopent-2-en-1-one?
2-(3-bromopropyl)-3-methylcyclopent-2-en-1-one has a molecular weight of 217.11 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromopropyl)-3-methylcyclopent-2-en-1-one is sourced from PubChem (CID 121286799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).