5-tert-butyl-3-[(methoxyamino)methyl]benzene-1,2-diol

C12H19NO3 — CID 117323974

IUPAC5-tert-butyl-3-[(methoxyamino)methyl]benzene-1,2-diol
SMILESCONCc1cc(C(C)(C)C)cc(O)c1O
InChIInChI=1S/C12H19NO3/c1-12(2,3)9-5-8(7-13-16-4)11(15)10(14)6-9/h5-6,13-15H,7H2,1-4H3
InChIKeyKTKGCFIJGHCXDD-UHFFFAOYSA-N
MW225.29 g/mol
LogP2.05
Rot. Bonds3

About 5-tert-butyl-3-[(methoxyamino)methyl]benzene-1,2-diol

5-tert-butyl-3-[(methoxyamino)methyl]benzene-1,2-diol (PubChem CID 117323974) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is 5-tert-butyl-3-[(methoxyamino)methyl]benzene-1,2-diol.

Molecular Properties

Compound Name5-tert-butyl-3-[(methoxyamino)methyl]benzene-1,2-diol
PubChem CID117323974
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name5-tert-butyl-3-[(methoxyamino)methyl]benzene-1,2-diol
SMILESCONCc1cc(C(C)(C)C)cc(O)c1O
InChIInChI=1S/C12H19NO3/c1-12(2,3)9-5-8(7-13-16-4)11(15)10(14)6-9/h5-6,13-15H,7H2,1-4H3
InChIKeyKTKGCFIJGHCXDD-UHFFFAOYSA-N
XLogP2.05
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-[(methoxyamino)methyl]benzene-1,2-diol?
The IUPAC name of 5-tert-butyl-3-[(methoxyamino)methyl]benzene-1,2-diol (CID 117323974) is 5-tert-butyl-3-[(methoxyamino)methyl]benzene-1,2-diol.
What is the SMILES notation for 5-tert-butyl-3-[(methoxyamino)methyl]benzene-1,2-diol?
The canonical SMILES for 5-tert-butyl-3-[(methoxyamino)methyl]benzene-1,2-diol is CONCc1cc(C(C)(C)C)cc(O)c1O.
What is the InChIKey of 5-tert-butyl-3-[(methoxyamino)methyl]benzene-1,2-diol?
The InChIKey is KTKGCFIJGHCXDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-12(2,3)9-5-8(7-13-16-4)11(15)10(14)6-9/h5-6,13-15H,7H2,1-4H3.
What are the key properties of 5-tert-butyl-3-[(methoxyamino)methyl]benzene-1,2-diol?
5-tert-butyl-3-[(methoxyamino)methyl]benzene-1,2-diol has a molecular weight of 225.29 g/mol, XLogP of 2.05, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-[(methoxyamino)methyl]benzene-1,2-diol is sourced from PubChem (CID 117323974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).