(E)-1-(1,3-benzodioxol-5-yl)-N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]methanimine

C16H12N2O4 — CID 5337686

IUPAC(E)-1-(1,3-benzodioxol-5-yl)-N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]methanimine
SMILESC(=N/N=C/c1ccc2c(c1)OCO2)\c1ccc2c(c1)OCO2
InChIInChI=1S/C16H12N2O4/c1-3-13-15(21-9-19-13)5-11(1)7-17-18-8-12-2-4-14-16(6-12)22-10-20-14/h1-8H,9-10H2/b17-7+,18-8+
InChIKeyMBQLJZPLRISBPE-ZEELXFFVSA-N
MW296.28 g/mol
LogP2.60
Rot. Bonds3

About (E)-1-(1,3-benzodioxol-5-yl)-N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]methanimine

(E)-1-(1,3-benzodioxol-5-yl)-N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]methanimine (PubChem CID 5337686) has the molecular formula C16H12N2O4 and a molecular weight of 296.28 g/mol. Its IUPAC name is (E)-1-(1,3-benzodioxol-5-yl)-N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]methanimine.

Molecular Properties

Compound Name(E)-1-(1,3-benzodioxol-5-yl)-N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]methanimine
PubChem CID5337686
Molecular FormulaC16H12N2O4
Molecular Weight296.28 g/mol
Exact Mass296.08
IUPAC Name(E)-1-(1,3-benzodioxol-5-yl)-N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]methanimine
SMILESC(=N/N=C/c1ccc2c(c1)OCO2)\c1ccc2c(c1)OCO2
InChIInChI=1S/C16H12N2O4/c1-3-13-15(21-9-19-13)5-11(1)7-17-18-8-12-2-4-14-16(6-12)22-10-20-14/h1-8H,9-10H2/b17-7+,18-8+
InChIKeyMBQLJZPLRISBPE-ZEELXFFVSA-N
XLogP2.60
TPSA61.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,3-Benzodioxole-5-carboxaldehyde, oxime
CID 6861467
Veratraldehyde azine
CID 9566466
5-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-benzodioxole
CID 5471110
Hydrazinecarbothioamide, 2-(1,3-benzodioxol-5-ylmethylene)-
CID 5397312
N-(3,4-Methylenedioxybenzylidene)benzylamine
CID 317588
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-fluorobenzenesulfonamide
CID 56642872
N-(Azepan-1-yl)-1-(2H-1,3-benzodioxol-5-yl)methanimine
CID 255907
1,3-Benzodioxole-5-carbaldehyde oxime
CID 95280
N-(1,3-benzodioxol-5-ylmethylideneamino)fluoren-9-imine
CID 274582
1,3-Bis(1,3-benzodioxol-5-ylmethylideneamino)thiourea
CID 3596451
N'-(1,3-benzodioxol-5-ylmethylene)-4-methoxybenzenesulfonohydrazide
CID 5407732
N'-[(Z)-1,3-benzodioxol-5-ylmethylidene]benzenesulfonohydrazide
CID 5664497

Frequently Asked Questions

What is the IUPAC name of (E)-1-(1,3-benzodioxol-5-yl)-N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]methanimine?
The IUPAC name of (E)-1-(1,3-benzodioxol-5-yl)-N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]methanimine (CID 5337686) is (E)-1-(1,3-benzodioxol-5-yl)-N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]methanimine.
What is the SMILES notation for (E)-1-(1,3-benzodioxol-5-yl)-N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]methanimine?
The canonical SMILES for (E)-1-(1,3-benzodioxol-5-yl)-N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]methanimine is C(=N/N=C/c1ccc2c(c1)OCO2)\c1ccc2c(c1)OCO2.
What is the InChIKey of (E)-1-(1,3-benzodioxol-5-yl)-N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]methanimine?
The InChIKey is MBQLJZPLRISBPE-ZEELXFFVSA-N. The full InChI is InChI=1S/C16H12N2O4/c1-3-13-15(21-9-19-13)5-11(1)7-17-18-8-12-2-4-14-16(6-12)22-10-20-14/h1-8H,9-10H2/b17-7+,18-8+.
What are the key properties of (E)-1-(1,3-benzodioxol-5-yl)-N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]methanimine?
(E)-1-(1,3-benzodioxol-5-yl)-N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]methanimine has a molecular weight of 296.28 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(1,3-benzodioxol-5-yl)-N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]methanimine is sourced from PubChem (CID 5337686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).