[4-(2,2-dibromo-1-methylcyclopropanecarbonyl)piperazin-1-yl]-(furan-2-yl)methanone

C14H16Br2N2O3 — CID 3440389

IUPAC[4-(2,2-dibromo-1-methylcyclopropanecarbonyl)piperazin-1-yl]-(furan-2-yl)methanone
SMILESCC1(C(=O)N2CCN(C(=O)c3ccco3)CC2)CC1(Br)Br
InChIInChI=1S/C14H16Br2N2O3/c1-13(9-14(13,15)16)12(20)18-6-4-17(5-7-18)11(19)10-3-2-8-21-10/h2-3,8H,4-7,9H2,1H3
InChIKeyPJNOOQVLZFXUSJ-UHFFFAOYSA-N
MW420.10 g/mol
LogP2.46
Rot. Bonds2

About [4-(2,2-dibromo-1-methylcyclopropanecarbonyl)piperazin-1-yl]-(furan-2-yl)methanone

[4-(2,2-dibromo-1-methylcyclopropanecarbonyl)piperazin-1-yl]-(furan-2-yl)methanone (PubChem CID 3440389) has the molecular formula C14H16Br2N2O3 and a molecular weight of 420.10 g/mol. Its IUPAC name is [4-(2,2-dibromo-1-methylcyclopropanecarbonyl)piperazin-1-yl]-(furan-2-yl)methanone.

Molecular Properties

Compound Name[4-(2,2-dibromo-1-methylcyclopropanecarbonyl)piperazin-1-yl]-(furan-2-yl)methanone
PubChem CID3440389
Molecular FormulaC14H16Br2N2O3
Molecular Weight420.10 g/mol
Exact Mass417.95
IUPAC Name[4-(2,2-dibromo-1-methylcyclopropanecarbonyl)piperazin-1-yl]-(furan-2-yl)methanone
SMILESCC1(C(=O)N2CCN(C(=O)c3ccco3)CC2)CC1(Br)Br
InChIInChI=1S/C14H16Br2N2O3/c1-13(9-14(13,15)16)12(20)18-6-4-17(5-7-18)11(19)10-3-2-8-21-10/h2-3,8H,4-7,9H2,1H3
InChIKeyPJNOOQVLZFXUSJ-UHFFFAOYSA-N
XLogP2.46
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.10
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 [4-(2,2-dibromo-1-methylcyclopropanecarbonyl)piperazin-1-yl]-(furan-2-yl)methanone?
The IUPAC name of [4-(2,2-dibromo-1-methylcyclopropanecarbonyl)piperazin-1-yl]-(furan-2-yl)methanone (CID 3440389) is [4-(2,2-dibromo-1-methylcyclopropanecarbonyl)piperazin-1-yl]-(furan-2-yl)methanone.
What is the SMILES notation for [4-(2,2-dibromo-1-methylcyclopropanecarbonyl)piperazin-1-yl]-(furan-2-yl)methanone?
The canonical SMILES for [4-(2,2-dibromo-1-methylcyclopropanecarbonyl)piperazin-1-yl]-(furan-2-yl)methanone is CC1(C(=O)N2CCN(C(=O)c3ccco3)CC2)CC1(Br)Br.
What is the InChIKey of [4-(2,2-dibromo-1-methylcyclopropanecarbonyl)piperazin-1-yl]-(furan-2-yl)methanone?
The InChIKey is PJNOOQVLZFXUSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Br2N2O3/c1-13(9-14(13,15)16)12(20)18-6-4-17(5-7-18)11(19)10-3-2-8-21-10/h2-3,8H,4-7,9H2,1H3.
What are the key properties of [4-(2,2-dibromo-1-methylcyclopropanecarbonyl)piperazin-1-yl]-(furan-2-yl)methanone?
[4-(2,2-dibromo-1-methylcyclopropanecarbonyl)piperazin-1-yl]-(furan-2-yl)methanone has a molecular weight of 420.10 g/mol, XLogP of 2.46, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,2-dibromo-1-methylcyclopropanecarbonyl)piperazin-1-yl]-(furan-2-yl)methanone is sourced from PubChem (CID 3440389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).