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

C9H12N4O — CID 86632462

IUPAC2-[1-(3-hydroxypropyl)imidazolidin-2-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1NCCN1CCCO
InChIInChI=1S/C9H12N4O/c10-6-8(7-11)9-12-2-4-13(9)3-1-5-14/h12,14H,1-5H2
InChIKeyRGSUVUGXDUGOIJ-UHFFFAOYSA-N
MW192.22 g/mol
LogP-0.47
Rot. Bonds3

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

2-[1-(3-hydroxypropyl)imidazolidin-2-ylidene]propanedinitrile (PubChem CID 86632462) has the molecular formula C9H12N4O and a molecular weight of 192.22 g/mol. Its IUPAC name is 2-[1-(3-hydroxypropyl)imidazolidin-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[1-(3-hydroxypropyl)imidazolidin-2-ylidene]propanedinitrile
PubChem CID86632462
Molecular FormulaC9H12N4O
Molecular Weight192.22 g/mol
Exact Mass192.10
IUPAC Name2-[1-(3-hydroxypropyl)imidazolidin-2-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1NCCN1CCCO
InChIInChI=1S/C9H12N4O/c10-6-8(7-11)9-12-2-4-13(9)3-1-5-14/h12,14H,1-5H2
InChIKeyRGSUVUGXDUGOIJ-UHFFFAOYSA-N
XLogP-0.47
TPSA83.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.22
LogP ≤ 5-0.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-hydroxypropyl)imidazolidin-2-ylidene]propanedinitrile?
The IUPAC name of 2-[1-(3-hydroxypropyl)imidazolidin-2-ylidene]propanedinitrile (CID 86632462) is 2-[1-(3-hydroxypropyl)imidazolidin-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[1-(3-hydroxypropyl)imidazolidin-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[1-(3-hydroxypropyl)imidazolidin-2-ylidene]propanedinitrile is N#CC(C#N)=C1NCCN1CCCO.
What is the InChIKey of 2-[1-(3-hydroxypropyl)imidazolidin-2-ylidene]propanedinitrile?
The InChIKey is RGSUVUGXDUGOIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O/c10-6-8(7-11)9-12-2-4-13(9)3-1-5-14/h12,14H,1-5H2.
What are the key properties of 2-[1-(3-hydroxypropyl)imidazolidin-2-ylidene]propanedinitrile?
2-[1-(3-hydroxypropyl)imidazolidin-2-ylidene]propanedinitrile has a molecular weight of 192.22 g/mol, XLogP of -0.47, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-hydroxypropyl)imidazolidin-2-ylidene]propanedinitrile is sourced from PubChem (CID 86632462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).