2-bromo-3-(bromomethyl)pentanedinitrile

C6H6Br2N2 — CID 139632812

IUPAC2-bromo-3-(bromomethyl)pentanedinitrile
SMILESN#CCC(CBr)C(Br)C#N
InChIInChI=1S/C6H6Br2N2/c7-3-5(1-2-9)6(8)4-10/h5-6H,1,3H2
InChIKeyUZIAANAQMHHFCE-UHFFFAOYSA-N
MW265.94 g/mol
LogP2.20
Rot. Bonds3

About 2-bromo-3-(bromomethyl)pentanedinitrile

2-bromo-3-(bromomethyl)pentanedinitrile (PubChem CID 139632812) has the molecular formula C6H6Br2N2 and a molecular weight of 265.94 g/mol. Its IUPAC name is 2-bromo-3-(bromomethyl)pentanedinitrile.

Molecular Properties

Compound Name2-bromo-3-(bromomethyl)pentanedinitrile
PubChem CID139632812
Molecular FormulaC6H6Br2N2
Molecular Weight265.94 g/mol
Exact Mass263.89
IUPAC Name2-bromo-3-(bromomethyl)pentanedinitrile
SMILESN#CCC(CBr)C(Br)C#N
InChIInChI=1S/C6H6Br2N2/c7-3-5(1-2-9)6(8)4-10/h5-6H,1,3H2
InChIKeyUZIAANAQMHHFCE-UHFFFAOYSA-N
XLogP2.20
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.94
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-bromo-3-(bromomethyl)pentanedinitrile?
The IUPAC name of 2-bromo-3-(bromomethyl)pentanedinitrile (CID 139632812) is 2-bromo-3-(bromomethyl)pentanedinitrile.
What is the SMILES notation for 2-bromo-3-(bromomethyl)pentanedinitrile?
The canonical SMILES for 2-bromo-3-(bromomethyl)pentanedinitrile is N#CCC(CBr)C(Br)C#N.
What is the InChIKey of 2-bromo-3-(bromomethyl)pentanedinitrile?
The InChIKey is UZIAANAQMHHFCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6Br2N2/c7-3-5(1-2-9)6(8)4-10/h5-6H,1,3H2.
What are the key properties of 2-bromo-3-(bromomethyl)pentanedinitrile?
2-bromo-3-(bromomethyl)pentanedinitrile has a molecular weight of 265.94 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-(bromomethyl)pentanedinitrile is sourced from PubChem (CID 139632812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).