2,6-bis[(5-bromofuran-2-yl)methylidene]cyclohexan-1-one

C16H12Br2O3 — CID 3469532

IUPAC2,6-bis[(5-bromofuran-2-yl)methylidene]cyclohexan-1-one
SMILESO=C1C(=Cc2ccc(Br)o2)CCCC1=Cc1ccc(Br)o1
InChIInChI=1S/C16H12Br2O3/c17-14-6-4-12(20-14)8-10-2-1-3-11(16(10)19)9-13-5-7-15(18)21-13/h4-9H,1-3H2
InChIKeyQWVRXKRVNMVUMU-UHFFFAOYSA-N
MW412.08 g/mol
LogP5.62
Rot. Bonds2

About 2,6-bis[(5-bromofuran-2-yl)methylidene]cyclohexan-1-one

2,6-bis[(5-bromofuran-2-yl)methylidene]cyclohexan-1-one (PubChem CID 3469532) has the molecular formula C16H12Br2O3 and a molecular weight of 412.08 g/mol. Its IUPAC name is 2,6-bis[(5-bromofuran-2-yl)methylidene]cyclohexan-1-one.

Molecular Properties

Compound Name2,6-bis[(5-bromofuran-2-yl)methylidene]cyclohexan-1-one
PubChem CID3469532
Molecular FormulaC16H12Br2O3
Molecular Weight412.08 g/mol
Exact Mass409.92
IUPAC Name2,6-bis[(5-bromofuran-2-yl)methylidene]cyclohexan-1-one
SMILESO=C1C(=Cc2ccc(Br)o2)CCCC1=Cc1ccc(Br)o1
InChIInChI=1S/C16H12Br2O3/c17-14-6-4-12(20-14)8-10-2-1-3-11(16(10)19)9-13-5-7-15(18)21-13/h4-9H,1-3H2
InChIKeyQWVRXKRVNMVUMU-UHFFFAOYSA-N
XLogP5.62
TPSA43.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.08
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-bis[(5-bromofuran-2-yl)methylidene]cyclohexan-1-one?
The IUPAC name of 2,6-bis[(5-bromofuran-2-yl)methylidene]cyclohexan-1-one (CID 3469532) is 2,6-bis[(5-bromofuran-2-yl)methylidene]cyclohexan-1-one.
What is the SMILES notation for 2,6-bis[(5-bromofuran-2-yl)methylidene]cyclohexan-1-one?
The canonical SMILES for 2,6-bis[(5-bromofuran-2-yl)methylidene]cyclohexan-1-one is O=C1C(=Cc2ccc(Br)o2)CCCC1=Cc1ccc(Br)o1.
What is the InChIKey of 2,6-bis[(5-bromofuran-2-yl)methylidene]cyclohexan-1-one?
The InChIKey is QWVRXKRVNMVUMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Br2O3/c17-14-6-4-12(20-14)8-10-2-1-3-11(16(10)19)9-13-5-7-15(18)21-13/h4-9H,1-3H2.
What are the key properties of 2,6-bis[(5-bromofuran-2-yl)methylidene]cyclohexan-1-one?
2,6-bis[(5-bromofuran-2-yl)methylidene]cyclohexan-1-one has a molecular weight of 412.08 g/mol, XLogP of 5.62, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis[(5-bromofuran-2-yl)methylidene]cyclohexan-1-one is sourced from PubChem (CID 3469532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).