2-[1,3-bis(3-bromopropyl)benzimidazol-2-ylidene]propanedinitrile

C16H16Br2N4 — CID 87661279

IUPAC2-[1,3-bis(3-bromopropyl)benzimidazol-2-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1N(CCCBr)c2ccccc2N1CCCBr
InChIInChI=1S/C16H16Br2N4/c17-7-3-9-21-14-5-1-2-6-15(14)22(10-4-8-18)16(21)13(11-19)12-20/h1-2,5-6H,3-4,7-10H2
InChIKeyKGNIENMCFWWJRI-UHFFFAOYSA-N
MW424.14 g/mol
LogP4.14
Rot. Bonds6

About 2-[1,3-bis(3-bromopropyl)benzimidazol-2-ylidene]propanedinitrile

2-[1,3-bis(3-bromopropyl)benzimidazol-2-ylidene]propanedinitrile (PubChem CID 87661279) has the molecular formula C16H16Br2N4 and a molecular weight of 424.14 g/mol. Its IUPAC name is 2-[1,3-bis(3-bromopropyl)benzimidazol-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[1,3-bis(3-bromopropyl)benzimidazol-2-ylidene]propanedinitrile
PubChem CID87661279
Molecular FormulaC16H16Br2N4
Molecular Weight424.14 g/mol
Exact Mass421.97
IUPAC Name2-[1,3-bis(3-bromopropyl)benzimidazol-2-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1N(CCCBr)c2ccccc2N1CCCBr
InChIInChI=1S/C16H16Br2N4/c17-7-3-9-21-14-5-1-2-6-15(14)22(10-4-8-18)16(21)13(11-19)12-20/h1-2,5-6H,3-4,7-10H2
InChIKeyKGNIENMCFWWJRI-UHFFFAOYSA-N
XLogP4.14
TPSA54.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.14
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1,3-bis(3-bromopropyl)benzimidazol-2-ylidene]propanedinitrile?
The IUPAC name of 2-[1,3-bis(3-bromopropyl)benzimidazol-2-ylidene]propanedinitrile (CID 87661279) is 2-[1,3-bis(3-bromopropyl)benzimidazol-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[1,3-bis(3-bromopropyl)benzimidazol-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[1,3-bis(3-bromopropyl)benzimidazol-2-ylidene]propanedinitrile is N#CC(C#N)=C1N(CCCBr)c2ccccc2N1CCCBr.
What is the InChIKey of 2-[1,3-bis(3-bromopropyl)benzimidazol-2-ylidene]propanedinitrile?
The InChIKey is KGNIENMCFWWJRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Br2N4/c17-7-3-9-21-14-5-1-2-6-15(14)22(10-4-8-18)16(21)13(11-19)12-20/h1-2,5-6H,3-4,7-10H2.
What are the key properties of 2-[1,3-bis(3-bromopropyl)benzimidazol-2-ylidene]propanedinitrile?
2-[1,3-bis(3-bromopropyl)benzimidazol-2-ylidene]propanedinitrile has a molecular weight of 424.14 g/mol, XLogP of 4.14, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-bis(3-bromopropyl)benzimidazol-2-ylidene]propanedinitrile is sourced from PubChem (CID 87661279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).