1-(1,3-benzodioxol-5-yl)-N-tert-butylmethanimine oxide

C12H15NO3 — CID 18433783

IUPAC1-(1,3-benzodioxol-5-yl)-N-tert-butylmethanimine oxide
SMILESCC(C)(C)/[N+]([O-])=C\c1ccc2c(c1)OCO2
InChIInChI=1S/C12H15NO3/c1-12(2,3)13(14)7-9-4-5-10-11(6-9)16-8-15-10/h4-7H,8H2,1-3H3/b13-7+
InChIKeyJMJDVDWVBUEBBW-NTUHNPAUSA-N
MW221.26 g/mol
LogP2.14
Rot. Bonds1

About 1-(1,3-benzodioxol-5-yl)-N-tert-butylmethanimine oxide

1-(1,3-benzodioxol-5-yl)-N-tert-butylmethanimine oxide (PubChem CID 18433783) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-tert-butylmethanimine oxide.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-tert-butylmethanimine oxide
PubChem CID18433783
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-tert-butylmethanimine oxide
SMILESCC(C)(C)/[N+]([O-])=C\c1ccc2c(c1)OCO2
InChIInChI=1S/C12H15NO3/c1-12(2,3)13(14)7-9-4-5-10-11(6-9)16-8-15-10/h4-7H,8H2,1-3H3/b13-7+
InChIKeyJMJDVDWVBUEBBW-NTUHNPAUSA-N
XLogP2.14
TPSA44.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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-(1,3-benzodioxol-5-yl)-N-tert-butylmethanimine oxide?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-tert-butylmethanimine oxide (CID 18433783) is 1-(1,3-benzodioxol-5-yl)-N-tert-butylmethanimine oxide.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-tert-butylmethanimine oxide?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-tert-butylmethanimine oxide is CC(C)(C)/[N+]([O-])=C\c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-tert-butylmethanimine oxide?
The InChIKey is JMJDVDWVBUEBBW-NTUHNPAUSA-N. The full InChI is InChI=1S/C12H15NO3/c1-12(2,3)13(14)7-9-4-5-10-11(6-9)16-8-15-10/h4-7H,8H2,1-3H3/b13-7+.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-tert-butylmethanimine oxide?
1-(1,3-benzodioxol-5-yl)-N-tert-butylmethanimine oxide has a molecular weight of 221.26 g/mol, XLogP of 2.14, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-N-tert-butylmethanimine oxide is sourced from PubChem (CID 18433783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).