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

C11H15BrN4O — CID 86632464

IUPAC2-[1-(3-bromopropyl)-3-(2-hydroxyethyl)imidazolidin-2-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1N(CCO)CCN1CCCBr
InChIInChI=1S/C11H15BrN4O/c12-2-1-3-15-4-5-16(6-7-17)11(15)10(8-13)9-14/h17H,1-7H2
InChIKeyPPZTWVVNKLLGJL-UHFFFAOYSA-N
MW299.17 g/mol
LogP0.64
Rot. Bonds5

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

2-[1-(3-bromopropyl)-3-(2-hydroxyethyl)imidazolidin-2-ylidene]propanedinitrile (PubChem CID 86632464) has the molecular formula C11H15BrN4O and a molecular weight of 299.17 g/mol. Its IUPAC name is 2-[1-(3-bromopropyl)-3-(2-hydroxyethyl)imidazolidin-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[1-(3-bromopropyl)-3-(2-hydroxyethyl)imidazolidin-2-ylidene]propanedinitrile
PubChem CID86632464
Molecular FormulaC11H15BrN4O
Molecular Weight299.17 g/mol
Exact Mass298.04
IUPAC Name2-[1-(3-bromopropyl)-3-(2-hydroxyethyl)imidazolidin-2-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1N(CCO)CCN1CCCBr
InChIInChI=1S/C11H15BrN4O/c12-2-1-3-15-4-5-16(6-7-17)11(15)10(8-13)9-14/h17H,1-7H2
InChIKeyPPZTWVVNKLLGJL-UHFFFAOYSA-N
XLogP0.64
TPSA74.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.17
LogP ≤ 50.64
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-(2-hydroxyethyl)imidazolidin-2-ylidene]propanedinitrile?
The IUPAC name of 2-[1-(3-bromopropyl)-3-(2-hydroxyethyl)imidazolidin-2-ylidene]propanedinitrile (CID 86632464) is 2-[1-(3-bromopropyl)-3-(2-hydroxyethyl)imidazolidin-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[1-(3-bromopropyl)-3-(2-hydroxyethyl)imidazolidin-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[1-(3-bromopropyl)-3-(2-hydroxyethyl)imidazolidin-2-ylidene]propanedinitrile is N#CC(C#N)=C1N(CCO)CCN1CCCBr.
What is the InChIKey of 2-[1-(3-bromopropyl)-3-(2-hydroxyethyl)imidazolidin-2-ylidene]propanedinitrile?
The InChIKey is PPZTWVVNKLLGJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN4O/c12-2-1-3-15-4-5-16(6-7-17)11(15)10(8-13)9-14/h17H,1-7H2.
What are the key properties of 2-[1-(3-bromopropyl)-3-(2-hydroxyethyl)imidazolidin-2-ylidene]propanedinitrile?
2-[1-(3-bromopropyl)-3-(2-hydroxyethyl)imidazolidin-2-ylidene]propanedinitrile has a molecular weight of 299.17 g/mol, XLogP of 0.64, 5 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-(2-hydroxyethyl)imidazolidin-2-ylidene]propanedinitrile is sourced from PubChem (CID 86632464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).