2-(2-aminoimidazol-1-yl)-3,3-diethoxypropanenitrile

C10H16N4O2 — CID 135226355

IUPAC2-(2-aminoimidazol-1-yl)-3,3-diethoxypropanenitrile
SMILESCCOC(OCC)C(C#N)n1ccnc1N
InChIInChI=1S/C10H16N4O2/c1-3-15-9(16-4-2)8(7-11)14-6-5-13-10(14)12/h5-6,8-9H,3-4H2,1-2H3,(H2,12,13)
InChIKeyQXIZXFMNXNVBBT-UHFFFAOYSA-N
MW224.26 g/mol
LogP0.93
Rot. Bonds6

About 2-(2-aminoimidazol-1-yl)-3,3-diethoxypropanenitrile

2-(2-aminoimidazol-1-yl)-3,3-diethoxypropanenitrile (PubChem CID 135226355) has the molecular formula C10H16N4O2 and a molecular weight of 224.26 g/mol. Its IUPAC name is 2-(2-aminoimidazol-1-yl)-3,3-diethoxypropanenitrile.

Molecular Properties

Compound Name2-(2-aminoimidazol-1-yl)-3,3-diethoxypropanenitrile
PubChem CID135226355
Molecular FormulaC10H16N4O2
Molecular Weight224.26 g/mol
Exact Mass224.13
IUPAC Name2-(2-aminoimidazol-1-yl)-3,3-diethoxypropanenitrile
SMILESCCOC(OCC)C(C#N)n1ccnc1N
InChIInChI=1S/C10H16N4O2/c1-3-15-9(16-4-2)8(7-11)14-6-5-13-10(14)12/h5-6,8-9H,3-4H2,1-2H3,(H2,12,13)
InChIKeyQXIZXFMNXNVBBT-UHFFFAOYSA-N
XLogP0.93
TPSA86.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoimidazol-1-yl)-3,3-diethoxypropanenitrile?
The IUPAC name of 2-(2-aminoimidazol-1-yl)-3,3-diethoxypropanenitrile (CID 135226355) is 2-(2-aminoimidazol-1-yl)-3,3-diethoxypropanenitrile.
What is the SMILES notation for 2-(2-aminoimidazol-1-yl)-3,3-diethoxypropanenitrile?
The canonical SMILES for 2-(2-aminoimidazol-1-yl)-3,3-diethoxypropanenitrile is CCOC(OCC)C(C#N)n1ccnc1N.
What is the InChIKey of 2-(2-aminoimidazol-1-yl)-3,3-diethoxypropanenitrile?
The InChIKey is QXIZXFMNXNVBBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O2/c1-3-15-9(16-4-2)8(7-11)14-6-5-13-10(14)12/h5-6,8-9H,3-4H2,1-2H3,(H2,12,13).
What are the key properties of 2-(2-aminoimidazol-1-yl)-3,3-diethoxypropanenitrile?
2-(2-aminoimidazol-1-yl)-3,3-diethoxypropanenitrile has a molecular weight of 224.26 g/mol, XLogP of 0.93, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoimidazol-1-yl)-3,3-diethoxypropanenitrile is sourced from PubChem (CID 135226355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).