1-(1,3-benzodioxol-5-yl)-N-methylmethanimine oxide

C9H9NO3 — CID 12062652

IUPAC1-(1,3-benzodioxol-5-yl)-N-methylmethanimine oxide
SMILESC/[N+]([O-])=C\c1ccc2c(c1)OCO2
InChIInChI=1S/C9H9NO3/c1-10(11)5-7-2-3-8-9(4-7)13-6-12-8/h2-5H,6H2,1H3/b10-5+
InChIKeyQJLNAJPMGGSMKJ-BJMVGYQFSA-N
MW179.17 g/mol
LogP0.97
Rot. Bonds1

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

1-(1,3-benzodioxol-5-yl)-N-methylmethanimine oxide (PubChem CID 12062652) has the molecular formula C9H9NO3 and a molecular weight of 179.17 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-methylmethanimine oxide.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-methylmethanimine oxide
PubChem CID12062652
Molecular FormulaC9H9NO3
Molecular Weight179.17 g/mol
Exact Mass179.06
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-methylmethanimine oxide
SMILESC/[N+]([O-])=C\c1ccc2c(c1)OCO2
InChIInChI=1S/C9H9NO3/c1-10(11)5-7-2-3-8-9(4-7)13-6-12-8/h2-5H,6H2,1H3/b10-5+
InChIKeyQJLNAJPMGGSMKJ-BJMVGYQFSA-N
XLogP0.97
TPSA44.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.17
LogP ≤ 50.97
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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Related Compounds

1-(1,3-benzodioxol-5-yl)-N-[1-(2-chlorophenyl)propan-2-yl]methanimine oxide
CID 24799070
1,3-benzodioxole-5-carbaldehyde;5-[(E)-2-nitroethenyl]-1,3-benzodioxole
CID 87937573
5-[(Z)-2-bromoethenyl]-1,3-benzodioxole
CID 11310703
formaldehyde;5-[(E)-prop-1-enyl]-1,3-benzodioxole
CID 6442051
5-propa-1,2-dienyl-1,3-benzodioxole
CID 15640577
(Z)-4-(1,3-benzodioxol-5-yl)but-3-en-2-one
CID 5385558
4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-methylpyridin-1-ium
CID 788688
(Z)-3-(1,3-benzodioxol-5-yl)-2-methylprop-2-en-1-ol
CID 143128827
(E)-3-(1,3-benzodioxol-5-yl)prop-2-enal
CID 5374493
1-(1,3-benzodioxol-5-ylmethylidene)-2-nitroguanidine
CID 51427314
(2E,6E)-2-(1,3-benzodioxol-5-ylmethylidene)-6-[(4-nitrophenyl)methylidene]cyclohexan-1-one
CID 11602992
(E)-3-(1,3-benzodioxol-5-yl)-2-methylprop-2-enal;ethane
CID 143300593

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-methylmethanimine oxide?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-methylmethanimine oxide (CID 12062652) is 1-(1,3-benzodioxol-5-yl)-N-methylmethanimine oxide.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-methylmethanimine oxide?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-methylmethanimine oxide is C/[N+]([O-])=C\c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-methylmethanimine oxide?
The InChIKey is QJLNAJPMGGSMKJ-BJMVGYQFSA-N. The full InChI is InChI=1S/C9H9NO3/c1-10(11)5-7-2-3-8-9(4-7)13-6-12-8/h2-5H,6H2,1H3/b10-5+.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-methylmethanimine oxide?
1-(1,3-benzodioxol-5-yl)-N-methylmethanimine oxide has a molecular weight of 179.17 g/mol, XLogP of 0.97, 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-methylmethanimine oxide is sourced from PubChem (CID 12062652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).