5-(4-bromobut-1-ynyl)-6-(3-bromoprop-1-ynyl)-1,3-benzodioxole

C14H10Br2O2 — CID 170457212

IUPAC5-(4-bromobut-1-ynyl)-6-(3-bromoprop-1-ynyl)-1,3-benzodioxole
SMILESBrCC#Cc1cc2c(cc1C#CCCBr)OCO2
InChIInChI=1S/C14H10Br2O2/c15-6-2-1-4-11-8-13-14(18-10-17-13)9-12(11)5-3-7-16/h8-9H,2,6-7,10H2
InChIKeyHZRNRYWISWBVMN-UHFFFAOYSA-N
MW370.04 g/mol
LogP3.30
Rot. Bonds1

About 5-(4-bromobut-1-ynyl)-6-(3-bromoprop-1-ynyl)-1,3-benzodioxole

5-(4-bromobut-1-ynyl)-6-(3-bromoprop-1-ynyl)-1,3-benzodioxole (PubChem CID 170457212) has the molecular formula C14H10Br2O2 and a molecular weight of 370.04 g/mol. Its IUPAC name is 5-(4-bromobut-1-ynyl)-6-(3-bromoprop-1-ynyl)-1,3-benzodioxole.

Molecular Properties

Compound Name5-(4-bromobut-1-ynyl)-6-(3-bromoprop-1-ynyl)-1,3-benzodioxole
PubChem CID170457212
Molecular FormulaC14H10Br2O2
Molecular Weight370.04 g/mol
Exact Mass367.90
IUPAC Name5-(4-bromobut-1-ynyl)-6-(3-bromoprop-1-ynyl)-1,3-benzodioxole
SMILESBrCC#Cc1cc2c(cc1C#CCCBr)OCO2
InChIInChI=1S/C14H10Br2O2/c15-6-2-1-4-11-8-13-14(18-10-17-13)9-12(11)5-3-7-16/h8-9H,2,6-7,10H2
InChIKeyHZRNRYWISWBVMN-UHFFFAOYSA-N
XLogP3.30
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.04
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(3-bromoprop-1-ynyl)-6-[2-(4-methoxyphenyl)ethynyl]-1,3-benzodioxole
CID 170457210
methyl 4-[2-[7-(4-bromobut-1-ynyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethynyl]benzoate
CID 170457269
1-(6-hex-1-ynyl-1,3-benzodioxol-5-yl)ethanone
CID 134884648
6-bromo-1,3-benzodioxole-5-carbonitrile
CID 2764398
[6-(3-trimethylsilylprop-1-ynyl)-1,3-benzodioxol-5-yl]methanol
CID 166442917
2-(4-bromobut-1-ynyl)-4-methoxybenzonitrile
CID 170466558
5-(4-chlorobut-1-ynyl)-1,3-benzodioxole
CID 170467885
ethane;5-(6-methoxy-1,3-benzodioxol-5-yl)pent-4-yn-1-ol;N-methylpropan-1-amine
CID 143720768
[2-(4-bromobut-1-ynyl)-5-chlorophenyl]methanol
CID 170465951
2-bromo-1-(4-bromobut-1-ynyl)-4-chlorobenzene
CID 170467139
4-(6-formyl-1,3-benzodioxol-5-yl)but-3-ynamide
CID 170473770
3-(4-bromobut-1-ynyl)-4-chloroaniline
CID 170465757

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromobut-1-ynyl)-6-(3-bromoprop-1-ynyl)-1,3-benzodioxole?
The IUPAC name of 5-(4-bromobut-1-ynyl)-6-(3-bromoprop-1-ynyl)-1,3-benzodioxole (CID 170457212) is 5-(4-bromobut-1-ynyl)-6-(3-bromoprop-1-ynyl)-1,3-benzodioxole.
What is the SMILES notation for 5-(4-bromobut-1-ynyl)-6-(3-bromoprop-1-ynyl)-1,3-benzodioxole?
The canonical SMILES for 5-(4-bromobut-1-ynyl)-6-(3-bromoprop-1-ynyl)-1,3-benzodioxole is BrCC#Cc1cc2c(cc1C#CCCBr)OCO2.
What is the InChIKey of 5-(4-bromobut-1-ynyl)-6-(3-bromoprop-1-ynyl)-1,3-benzodioxole?
The InChIKey is HZRNRYWISWBVMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Br2O2/c15-6-2-1-4-11-8-13-14(18-10-17-13)9-12(11)5-3-7-16/h8-9H,2,6-7,10H2.
What are the key properties of 5-(4-bromobut-1-ynyl)-6-(3-bromoprop-1-ynyl)-1,3-benzodioxole?
5-(4-bromobut-1-ynyl)-6-(3-bromoprop-1-ynyl)-1,3-benzodioxole has a molecular weight of 370.04 g/mol, XLogP of 3.30, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromobut-1-ynyl)-6-(3-bromoprop-1-ynyl)-1,3-benzodioxole is sourced from PubChem (CID 170457212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).