2-[(2-bromocyclopenten-1-yl)methyl]-2-prop-2-enylcyclohexane-1,3-dione

C15H19BrO2 — CID 10470685

IUPAC2-[(2-bromocyclopenten-1-yl)methyl]-2-prop-2-enylcyclohexane-1,3-dione
SMILESC=CCC1(CC2=C(Br)CCC2)C(=O)CCCC1=O
InChIInChI=1S/C15H19BrO2/c1-2-9-15(10-11-5-3-6-12(11)16)13(17)7-4-8-14(15)18/h2H,1,3-10H2
InChIKeyXMWVTBIVUVKMAM-UHFFFAOYSA-N
MW311.22 g/mol
LogP4.09
Rot. Bonds4

About 2-[(2-bromocyclopenten-1-yl)methyl]-2-prop-2-enylcyclohexane-1,3-dione

2-[(2-bromocyclopenten-1-yl)methyl]-2-prop-2-enylcyclohexane-1,3-dione (PubChem CID 10470685) has the molecular formula C15H19BrO2 and a molecular weight of 311.22 g/mol. Its IUPAC name is 2-[(2-bromocyclopenten-1-yl)methyl]-2-prop-2-enylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[(2-bromocyclopenten-1-yl)methyl]-2-prop-2-enylcyclohexane-1,3-dione
PubChem CID10470685
Molecular FormulaC15H19BrO2
Molecular Weight311.22 g/mol
Exact Mass310.06
IUPAC Name2-[(2-bromocyclopenten-1-yl)methyl]-2-prop-2-enylcyclohexane-1,3-dione
SMILESC=CCC1(CC2=C(Br)CCC2)C(=O)CCCC1=O
InChIInChI=1S/C15H19BrO2/c1-2-9-15(10-11-5-3-6-12(11)16)13(17)7-4-8-14(15)18/h2H,1,3-10H2
InChIKeyXMWVTBIVUVKMAM-UHFFFAOYSA-N
XLogP4.09
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.22
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromocyclopenten-1-yl)methyl]-2-prop-2-enylcyclohexane-1,3-dione?
The IUPAC name of 2-[(2-bromocyclopenten-1-yl)methyl]-2-prop-2-enylcyclohexane-1,3-dione (CID 10470685) is 2-[(2-bromocyclopenten-1-yl)methyl]-2-prop-2-enylcyclohexane-1,3-dione.
What is the SMILES notation for 2-[(2-bromocyclopenten-1-yl)methyl]-2-prop-2-enylcyclohexane-1,3-dione?
The canonical SMILES for 2-[(2-bromocyclopenten-1-yl)methyl]-2-prop-2-enylcyclohexane-1,3-dione is C=CCC1(CC2=C(Br)CCC2)C(=O)CCCC1=O.
What is the InChIKey of 2-[(2-bromocyclopenten-1-yl)methyl]-2-prop-2-enylcyclohexane-1,3-dione?
The InChIKey is XMWVTBIVUVKMAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrO2/c1-2-9-15(10-11-5-3-6-12(11)16)13(17)7-4-8-14(15)18/h2H,1,3-10H2.
What are the key properties of 2-[(2-bromocyclopenten-1-yl)methyl]-2-prop-2-enylcyclohexane-1,3-dione?
2-[(2-bromocyclopenten-1-yl)methyl]-2-prop-2-enylcyclohexane-1,3-dione has a molecular weight of 311.22 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromocyclopenten-1-yl)methyl]-2-prop-2-enylcyclohexane-1,3-dione is sourced from PubChem (CID 10470685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).