1-(1-hydroxy-4,5-dimethylimidazol-2-yl)-N-[(3E)-3-hydroxyiminobutan-2-yl]methanimine oxide

C10H16N4O3 — CID 135449574

IUPAC1-(1-hydroxy-4,5-dimethylimidazol-2-yl)-N-[(3E)-3-hydroxyiminobutan-2-yl]methanimine oxide
SMILESC/C(=N\O)C(C)/[N+]([O-])=C/c1nc(C)c(C)n1O
InChIInChI=1S/C10H16N4O3/c1-6-9(4)14(17)10(11-6)5-13(16)8(3)7(2)12-15/h5,8,15,17H,1-4H3/b12-7+,13-5-
InChIKeyBLJBTIFPFUWTHJ-CMKIIFMYSA-N
MW240.26 g/mol
LogP0.91
Rot. Bonds3

About 1-(1-hydroxy-4,5-dimethylimidazol-2-yl)-N-[(3E)-3-hydroxyiminobutan-2-yl]methanimine oxide

1-(1-hydroxy-4,5-dimethylimidazol-2-yl)-N-[(3E)-3-hydroxyiminobutan-2-yl]methanimine oxide (PubChem CID 135449574) has the molecular formula C10H16N4O3 and a molecular weight of 240.26 g/mol. Its IUPAC name is 1-(1-hydroxy-4,5-dimethylimidazol-2-yl)-N-[(3E)-3-hydroxyiminobutan-2-yl]methanimine oxide.

Molecular Properties

Compound Name1-(1-hydroxy-4,5-dimethylimidazol-2-yl)-N-[(3E)-3-hydroxyiminobutan-2-yl]methanimine oxide
PubChem CID135449574
Molecular FormulaC10H16N4O3
Molecular Weight240.26 g/mol
Exact Mass240.12
IUPAC Name1-(1-hydroxy-4,5-dimethylimidazol-2-yl)-N-[(3E)-3-hydroxyiminobutan-2-yl]methanimine oxide
SMILESC/C(=N\O)C(C)/[N+]([O-])=C/c1nc(C)c(C)n1O
InChIInChI=1S/C10H16N4O3/c1-6-9(4)14(17)10(11-6)5-13(16)8(3)7(2)12-15/h5,8,15,17H,1-4H3/b12-7+,13-5-
InChIKeyBLJBTIFPFUWTHJ-CMKIIFMYSA-N
XLogP0.91
TPSA96.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-hydroxy-4,5-dimethylimidazol-2-yl)-N-[(3E)-3-hydroxyiminobutan-2-yl]methanimine oxide?
The IUPAC name of 1-(1-hydroxy-4,5-dimethylimidazol-2-yl)-N-[(3E)-3-hydroxyiminobutan-2-yl]methanimine oxide (CID 135449574) is 1-(1-hydroxy-4,5-dimethylimidazol-2-yl)-N-[(3E)-3-hydroxyiminobutan-2-yl]methanimine oxide.
What is the SMILES notation for 1-(1-hydroxy-4,5-dimethylimidazol-2-yl)-N-[(3E)-3-hydroxyiminobutan-2-yl]methanimine oxide?
The canonical SMILES for 1-(1-hydroxy-4,5-dimethylimidazol-2-yl)-N-[(3E)-3-hydroxyiminobutan-2-yl]methanimine oxide is C/C(=N\O)C(C)/[N+]([O-])=C/c1nc(C)c(C)n1O.
What is the InChIKey of 1-(1-hydroxy-4,5-dimethylimidazol-2-yl)-N-[(3E)-3-hydroxyiminobutan-2-yl]methanimine oxide?
The InChIKey is BLJBTIFPFUWTHJ-CMKIIFMYSA-N. The full InChI is InChI=1S/C10H16N4O3/c1-6-9(4)14(17)10(11-6)5-13(16)8(3)7(2)12-15/h5,8,15,17H,1-4H3/b12-7+,13-5-.
What are the key properties of 1-(1-hydroxy-4,5-dimethylimidazol-2-yl)-N-[(3E)-3-hydroxyiminobutan-2-yl]methanimine oxide?
1-(1-hydroxy-4,5-dimethylimidazol-2-yl)-N-[(3E)-3-hydroxyiminobutan-2-yl]methanimine oxide has a molecular weight of 240.26 g/mol, XLogP of 0.91, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hydroxy-4,5-dimethylimidazol-2-yl)-N-[(3E)-3-hydroxyiminobutan-2-yl]methanimine oxide is sourced from PubChem (CID 135449574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).