2-[1-(3-bromopropyl)-3-(3-hydroxypropyl)imidazolidin-2-ylidene]propanedinitrile

C12H17BrN4O — CID 86632486

IUPAC2-[1-(3-bromopropyl)-3-(3-hydroxypropyl)imidazolidin-2-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1N(CCCO)CCN1CCCBr
InChIInChI=1S/C12H17BrN4O/c13-3-1-4-16-6-7-17(5-2-8-18)12(16)11(9-14)10-15/h18H,1-8H2
InChIKeyIVHKSDNAXOMLRX-UHFFFAOYSA-N
MW313.20 g/mol
LogP1.03
Rot. Bonds6

About 2-[1-(3-bromopropyl)-3-(3-hydroxypropyl)imidazolidin-2-ylidene]propanedinitrile

2-[1-(3-bromopropyl)-3-(3-hydroxypropyl)imidazolidin-2-ylidene]propanedinitrile (PubChem CID 86632486) has the molecular formula C12H17BrN4O and a molecular weight of 313.20 g/mol. Its IUPAC name is 2-[1-(3-bromopropyl)-3-(3-hydroxypropyl)imidazolidin-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[1-(3-bromopropyl)-3-(3-hydroxypropyl)imidazolidin-2-ylidene]propanedinitrile
PubChem CID86632486
Molecular FormulaC12H17BrN4O
Molecular Weight313.20 g/mol
Exact Mass312.06
IUPAC Name2-[1-(3-bromopropyl)-3-(3-hydroxypropyl)imidazolidin-2-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1N(CCCO)CCN1CCCBr
InChIInChI=1S/C12H17BrN4O/c13-3-1-4-16-6-7-17(5-2-8-18)12(16)11(9-14)10-15/h18H,1-8H2
InChIKeyIVHKSDNAXOMLRX-UHFFFAOYSA-N
XLogP1.03
TPSA74.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.20
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-bromopropyl)-3-(3-hydroxypropyl)imidazolidin-2-ylidene]propanedinitrile?
The IUPAC name of 2-[1-(3-bromopropyl)-3-(3-hydroxypropyl)imidazolidin-2-ylidene]propanedinitrile (CID 86632486) is 2-[1-(3-bromopropyl)-3-(3-hydroxypropyl)imidazolidin-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[1-(3-bromopropyl)-3-(3-hydroxypropyl)imidazolidin-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[1-(3-bromopropyl)-3-(3-hydroxypropyl)imidazolidin-2-ylidene]propanedinitrile is N#CC(C#N)=C1N(CCCO)CCN1CCCBr.
What is the InChIKey of 2-[1-(3-bromopropyl)-3-(3-hydroxypropyl)imidazolidin-2-ylidene]propanedinitrile?
The InChIKey is IVHKSDNAXOMLRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN4O/c13-3-1-4-16-6-7-17(5-2-8-18)12(16)11(9-14)10-15/h18H,1-8H2.
What are the key properties of 2-[1-(3-bromopropyl)-3-(3-hydroxypropyl)imidazolidin-2-ylidene]propanedinitrile?
2-[1-(3-bromopropyl)-3-(3-hydroxypropyl)imidazolidin-2-ylidene]propanedinitrile has a molecular weight of 313.20 g/mol, XLogP of 1.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-bromopropyl)-3-(3-hydroxypropyl)imidazolidin-2-ylidene]propanedinitrile is sourced from PubChem (CID 86632486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).