1-bromonona-3,6-diyne

C9H11Br — CID 58250164

IUPAC1-bromonona-3,6-diyne
SMILESCCC#CCC#CCCBr
InChIInChI=1S/C9H11Br/c1-2-3-4-5-6-7-8-9-10/h2,5,8-9H2,1H3
InChIKeyFUSZOXPBSLFDJE-UHFFFAOYSA-N
MW199.09 g/mol
LogP2.58
Rot. Bonds1

About 1-bromonona-3,6-diyne

1-bromonona-3,6-diyne (PubChem CID 58250164) has the molecular formula C9H11Br and a molecular weight of 199.09 g/mol. Its IUPAC name is 1-bromonona-3,6-diyne.

Molecular Properties

Compound Name1-bromonona-3,6-diyne
PubChem CID58250164
Molecular FormulaC9H11Br
Molecular Weight199.09 g/mol
Exact Mass198.00
IUPAC Name1-bromonona-3,6-diyne
SMILESCCC#CCC#CCCBr
InChIInChI=1S/C9H11Br/c1-2-3-4-5-6-7-8-9-10/h2,5,8-9H2,1H3
InChIKeyFUSZOXPBSLFDJE-UHFFFAOYSA-N
XLogP2.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.09
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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

1-iodonona-3,6-diyne
CID 51042316
tricosa-2,5,8,11,14,17,20-heptayn-1-ol
CID 125325775
1-fluorohex-3-yne
CID 54352510
octa-1,5-diyne
CID 522621
methane;bis(oct-3-yne)
CID 159540057
methyl henicosa-6,9,12,15,18-pentaynoate
CID 125272874
hexadeca-3,9-diyne
CID 54568863
dodeca-4,7-diyne
CID 173074460
hexacos-3-yne
CID 22223851
dodeca-3,6,9-triyne;methyl docosa-4,7,10,13,16,19-hexaynoate;methyl undeca-4,7,10-triynoate
CID 159577279
trideuteriomethyl henicosa-6,9,12,15,18-pentaynoate
CID 169441177
1-bromodec-4-yne
CID 22621683

Frequently Asked Questions

What is the IUPAC name of 1-bromonona-3,6-diyne?
The IUPAC name of 1-bromonona-3,6-diyne (CID 58250164) is 1-bromonona-3,6-diyne.
What is the SMILES notation for 1-bromonona-3,6-diyne?
The canonical SMILES for 1-bromonona-3,6-diyne is CCC#CCC#CCCBr.
What is the InChIKey of 1-bromonona-3,6-diyne?
The InChIKey is FUSZOXPBSLFDJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11Br/c1-2-3-4-5-6-7-8-9-10/h2,5,8-9H2,1H3.
What are the key properties of 1-bromonona-3,6-diyne?
1-bromonona-3,6-diyne has a molecular weight of 199.09 g/mol, XLogP of 2.58, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromonona-3,6-diyne is sourced from PubChem (CID 58250164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).