O-[5-methoxy-6-methyl-4-(4-methylimidazol-1-yl)cyclohexa-2,4-dien-1-yl]hydroxylamine

C12H17N3O2 — CID 91474179

IUPACO-[5-methoxy-6-methyl-4-(4-methylimidazol-1-yl)cyclohexa-2,4-dien-1-yl]hydroxylamine
SMILESCOC1=C(n2cnc(C)c2)C=CC(ON)C1C
InChIInChI=1S/C12H17N3O2/c1-8-6-15(7-14-8)10-4-5-11(17-13)9(2)12(10)16-3/h4-7,9,11H,13H2,1-3H3
InChIKeyZBCLAZOERWJXLX-UHFFFAOYSA-N
MW235.29 g/mol
LogP1.47
Rot. Bonds3

About O-[5-methoxy-6-methyl-4-(4-methylimidazol-1-yl)cyclohexa-2,4-dien-1-yl]hydroxylamine

O-[5-methoxy-6-methyl-4-(4-methylimidazol-1-yl)cyclohexa-2,4-dien-1-yl]hydroxylamine (PubChem CID 91474179) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is O-[5-methoxy-6-methyl-4-(4-methylimidazol-1-yl)cyclohexa-2,4-dien-1-yl]hydroxylamine.

Molecular Properties

Compound NameO-[5-methoxy-6-methyl-4-(4-methylimidazol-1-yl)cyclohexa-2,4-dien-1-yl]hydroxylamine
PubChem CID91474179
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC NameO-[5-methoxy-6-methyl-4-(4-methylimidazol-1-yl)cyclohexa-2,4-dien-1-yl]hydroxylamine
SMILESCOC1=C(n2cnc(C)c2)C=CC(ON)C1C
InChIInChI=1S/C12H17N3O2/c1-8-6-15(7-14-8)10-4-5-11(17-13)9(2)12(10)16-3/h4-7,9,11H,13H2,1-3H3
InChIKeyZBCLAZOERWJXLX-UHFFFAOYSA-N
XLogP1.47
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of O-[5-methoxy-6-methyl-4-(4-methylimidazol-1-yl)cyclohexa-2,4-dien-1-yl]hydroxylamine?
The IUPAC name of O-[5-methoxy-6-methyl-4-(4-methylimidazol-1-yl)cyclohexa-2,4-dien-1-yl]hydroxylamine (CID 91474179) is O-[5-methoxy-6-methyl-4-(4-methylimidazol-1-yl)cyclohexa-2,4-dien-1-yl]hydroxylamine.
What is the SMILES notation for O-[5-methoxy-6-methyl-4-(4-methylimidazol-1-yl)cyclohexa-2,4-dien-1-yl]hydroxylamine?
The canonical SMILES for O-[5-methoxy-6-methyl-4-(4-methylimidazol-1-yl)cyclohexa-2,4-dien-1-yl]hydroxylamine is COC1=C(n2cnc(C)c2)C=CC(ON)C1C.
What is the InChIKey of O-[5-methoxy-6-methyl-4-(4-methylimidazol-1-yl)cyclohexa-2,4-dien-1-yl]hydroxylamine?
The InChIKey is ZBCLAZOERWJXLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-8-6-15(7-14-8)10-4-5-11(17-13)9(2)12(10)16-3/h4-7,9,11H,13H2,1-3H3.
What are the key properties of O-[5-methoxy-6-methyl-4-(4-methylimidazol-1-yl)cyclohexa-2,4-dien-1-yl]hydroxylamine?
O-[5-methoxy-6-methyl-4-(4-methylimidazol-1-yl)cyclohexa-2,4-dien-1-yl]hydroxylamine has a molecular weight of 235.29 g/mol, XLogP of 1.47, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for O-[5-methoxy-6-methyl-4-(4-methylimidazol-1-yl)cyclohexa-2,4-dien-1-yl]hydroxylamine is sourced from PubChem (CID 91474179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).