5-[[1-(bromomethyl)cyclopentyl]methoxy]-1,3-benzodioxole

C14H17BrO3 — CID 65001390

IUPAC5-[[1-(bromomethyl)cyclopentyl]methoxy]-1,3-benzodioxole
SMILESBrCC1(COc2ccc3c(c2)OCO3)CCCC1
InChIInChI=1S/C14H17BrO3/c15-8-14(5-1-2-6-14)9-16-11-3-4-12-13(7-11)18-10-17-12/h3-4,7H,1-2,5-6,8-10H2
InChIKeyDTNWNOBGZSJOLP-UHFFFAOYSA-N
MW313.19 g/mol
LogP3.75
Rot. Bonds4

About 5-[[1-(bromomethyl)cyclopentyl]methoxy]-1,3-benzodioxole

5-[[1-(bromomethyl)cyclopentyl]methoxy]-1,3-benzodioxole (PubChem CID 65001390) has the molecular formula C14H17BrO3 and a molecular weight of 313.19 g/mol. Its IUPAC name is 5-[[1-(bromomethyl)cyclopentyl]methoxy]-1,3-benzodioxole.

Molecular Properties

Compound Name5-[[1-(bromomethyl)cyclopentyl]methoxy]-1,3-benzodioxole
PubChem CID65001390
Molecular FormulaC14H17BrO3
Molecular Weight313.19 g/mol
Exact Mass312.04
IUPAC Name5-[[1-(bromomethyl)cyclopentyl]methoxy]-1,3-benzodioxole
SMILESBrCC1(COc2ccc3c(c2)OCO3)CCCC1
InChIInChI=1S/C14H17BrO3/c15-8-14(5-1-2-6-14)9-16-11-3-4-12-13(7-11)18-10-17-12/h3-4,7H,1-2,5-6,8-10H2
InChIKeyDTNWNOBGZSJOLP-UHFFFAOYSA-N
XLogP3.75
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 53.75
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 5-[[1-(bromomethyl)cyclopentyl]methoxy]-1,3-benzodioxole?
The IUPAC name of 5-[[1-(bromomethyl)cyclopentyl]methoxy]-1,3-benzodioxole (CID 65001390) is 5-[[1-(bromomethyl)cyclopentyl]methoxy]-1,3-benzodioxole.
What is the SMILES notation for 5-[[1-(bromomethyl)cyclopentyl]methoxy]-1,3-benzodioxole?
The canonical SMILES for 5-[[1-(bromomethyl)cyclopentyl]methoxy]-1,3-benzodioxole is BrCC1(COc2ccc3c(c2)OCO3)CCCC1.
What is the InChIKey of 5-[[1-(bromomethyl)cyclopentyl]methoxy]-1,3-benzodioxole?
The InChIKey is DTNWNOBGZSJOLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrO3/c15-8-14(5-1-2-6-14)9-16-11-3-4-12-13(7-11)18-10-17-12/h3-4,7H,1-2,5-6,8-10H2.
What are the key properties of 5-[[1-(bromomethyl)cyclopentyl]methoxy]-1,3-benzodioxole?
5-[[1-(bromomethyl)cyclopentyl]methoxy]-1,3-benzodioxole has a molecular weight of 313.19 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(bromomethyl)cyclopentyl]methoxy]-1,3-benzodioxole is sourced from PubChem (CID 65001390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).