2-[3-(10-borabicyclo[4.3.1]decan-10-yl)propyl]-3-bromofuran

C16H24BBrO — CID 58618145

IUPAC2-[3-(10-borabicyclo[4.3.1]decan-10-yl)propyl]-3-bromofuran
SMILESBrc1ccoc1CCCB1C2CCCCC1CCC2
InChIInChI=1S/C16H24BBrO/c18-15-10-12-19-16(15)9-4-11-17-13-5-1-2-6-14(17)8-3-7-13/h10,12-14H,1-9,11H2
InChIKeyJKQFIZPKRVVXGK-UHFFFAOYSA-N
MW323.08 g/mol
LogP5.97
Rot. Bonds4

About 2-[3-(10-borabicyclo[4.3.1]decan-10-yl)propyl]-3-bromofuran

2-[3-(10-borabicyclo[4.3.1]decan-10-yl)propyl]-3-bromofuran (PubChem CID 58618145) has the molecular formula C16H24BBrO and a molecular weight of 323.08 g/mol. Its IUPAC name is 2-[3-(10-borabicyclo[4.3.1]decan-10-yl)propyl]-3-bromofuran.

Molecular Properties

Compound Name2-[3-(10-borabicyclo[4.3.1]decan-10-yl)propyl]-3-bromofuran
PubChem CID58618145
Molecular FormulaC16H24BBrO
Molecular Weight323.08 g/mol
Exact Mass322.11
IUPAC Name2-[3-(10-borabicyclo[4.3.1]decan-10-yl)propyl]-3-bromofuran
SMILESBrc1ccoc1CCCB1C2CCCCC1CCC2
InChIInChI=1S/C16H24BBrO/c18-15-10-12-19-16(15)9-4-11-17-13-5-1-2-6-14(17)8-3-7-13/h10,12-14H,1-9,11H2
InChIKeyJKQFIZPKRVVXGK-UHFFFAOYSA-N
XLogP5.97
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.08
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(10-borabicyclo[4.3.1]decan-10-yl)propyl]-3-bromofuran?
The IUPAC name of 2-[3-(10-borabicyclo[4.3.1]decan-10-yl)propyl]-3-bromofuran (CID 58618145) is 2-[3-(10-borabicyclo[4.3.1]decan-10-yl)propyl]-3-bromofuran.
What is the SMILES notation for 2-[3-(10-borabicyclo[4.3.1]decan-10-yl)propyl]-3-bromofuran?
The canonical SMILES for 2-[3-(10-borabicyclo[4.3.1]decan-10-yl)propyl]-3-bromofuran is Brc1ccoc1CCCB1C2CCCCC1CCC2.
What is the InChIKey of 2-[3-(10-borabicyclo[4.3.1]decan-10-yl)propyl]-3-bromofuran?
The InChIKey is JKQFIZPKRVVXGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BBrO/c18-15-10-12-19-16(15)9-4-11-17-13-5-1-2-6-14(17)8-3-7-13/h10,12-14H,1-9,11H2.
What are the key properties of 2-[3-(10-borabicyclo[4.3.1]decan-10-yl)propyl]-3-bromofuran?
2-[3-(10-borabicyclo[4.3.1]decan-10-yl)propyl]-3-bromofuran has a molecular weight of 323.08 g/mol, XLogP of 5.97, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(10-borabicyclo[4.3.1]decan-10-yl)propyl]-3-bromofuran is sourced from PubChem (CID 58618145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).