4-imidazol-1-yl-5,5-dimethylfuran-2-imine

C9H11N3O — CID 13101626

IUPAC4-imidazol-1-yl-5,5-dimethylfuran-2-imine
SMILES[H]/N=C1/C=C(n2ccnc2)C(C)(C)O1
InChIInChI=1S/C9H11N3O/c1-9(2)7(5-8(10)13-9)12-4-3-11-6-12/h3-6,10H,1-2H3/b10-8-
InChIKeySLYULNXYUCHOIJ-NTMALXAHSA-N
MW177.21 g/mol
LogP1.51
Rot. Bonds1

About 4-imidazol-1-yl-5,5-dimethylfuran-2-imine

4-imidazol-1-yl-5,5-dimethylfuran-2-imine (PubChem CID 13101626) has the molecular formula C9H11N3O and a molecular weight of 177.21 g/mol. Its IUPAC name is 4-imidazol-1-yl-5,5-dimethylfuran-2-imine.

Molecular Properties

Compound Name4-imidazol-1-yl-5,5-dimethylfuran-2-imine
PubChem CID13101626
Molecular FormulaC9H11N3O
Molecular Weight177.21 g/mol
Exact Mass177.09
IUPAC Name4-imidazol-1-yl-5,5-dimethylfuran-2-imine
SMILES[H]/N=C1/C=C(n2ccnc2)C(C)(C)O1
InChIInChI=1S/C9H11N3O/c1-9(2)7(5-8(10)13-9)12-4-3-11-6-12/h3-6,10H,1-2H3/b10-8-
InChIKeySLYULNXYUCHOIJ-NTMALXAHSA-N
XLogP1.51
TPSA50.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.21
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-imidazol-1-yl-5,5-dimethylfuran-2-imine?
The IUPAC name of 4-imidazol-1-yl-5,5-dimethylfuran-2-imine (CID 13101626) is 4-imidazol-1-yl-5,5-dimethylfuran-2-imine.
What is the SMILES notation for 4-imidazol-1-yl-5,5-dimethylfuran-2-imine?
The canonical SMILES for 4-imidazol-1-yl-5,5-dimethylfuran-2-imine is [H]/N=C1/C=C(n2ccnc2)C(C)(C)O1.
What is the InChIKey of 4-imidazol-1-yl-5,5-dimethylfuran-2-imine?
The InChIKey is SLYULNXYUCHOIJ-NTMALXAHSA-N. The full InChI is InChI=1S/C9H11N3O/c1-9(2)7(5-8(10)13-9)12-4-3-11-6-12/h3-6,10H,1-2H3/b10-8-.
What are the key properties of 4-imidazol-1-yl-5,5-dimethylfuran-2-imine?
4-imidazol-1-yl-5,5-dimethylfuran-2-imine has a molecular weight of 177.21 g/mol, XLogP of 1.51, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-imidazol-1-yl-5,5-dimethylfuran-2-imine is sourced from PubChem (CID 13101626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).