(E)-N-(1,3-benzodioxol-5-ylmethoxy)-1-(3-nitrophenyl)methanimine

C15H12N2O5 — CID 16545564

IUPAC(E)-N-(1,3-benzodioxol-5-ylmethoxy)-1-(3-nitrophenyl)methanimine
SMILESO=[N+]([O-])c1cccc(/C=N/OCc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C15H12N2O5/c18-17(19)13-3-1-2-11(6-13)8-16-22-9-12-4-5-14-15(7-12)21-10-20-14/h1-8H,9-10H2/b16-8+
InChIKeyBMCQMLFSQUFDEY-LZYBPNLTSA-N
MW300.27 g/mol
LogP2.87
Rot. Bonds5

About (E)-N-(1,3-benzodioxol-5-ylmethoxy)-1-(3-nitrophenyl)methanimine

(E)-N-(1,3-benzodioxol-5-ylmethoxy)-1-(3-nitrophenyl)methanimine (PubChem CID 16545564) has the molecular formula C15H12N2O5 and a molecular weight of 300.27 g/mol. Its IUPAC name is (E)-N-(1,3-benzodioxol-5-ylmethoxy)-1-(3-nitrophenyl)methanimine.

Molecular Properties

Compound Name(E)-N-(1,3-benzodioxol-5-ylmethoxy)-1-(3-nitrophenyl)methanimine
PubChem CID16545564
Molecular FormulaC15H12N2O5
Molecular Weight300.27 g/mol
Exact Mass300.07
IUPAC Name(E)-N-(1,3-benzodioxol-5-ylmethoxy)-1-(3-nitrophenyl)methanimine
SMILESO=[N+]([O-])c1cccc(/C=N/OCc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C15H12N2O5/c18-17(19)13-3-1-2-11(6-13)8-16-22-9-12-4-5-14-15(7-12)21-10-20-14/h1-8H,9-10H2/b16-8+
InChIKeyBMCQMLFSQUFDEY-LZYBPNLTSA-N
XLogP2.87
TPSA83.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.27
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-3-[(Z)-(3-nitrophenyl)methylideneamino]thiourea
CID 9212824
1-[4-[[(Z)-(3-nitrophenyl)methylideneamino]oxymethyl]phenyl]ethanone
CID 9172281
1-(1,3-benzodioxol-5-yl)-N-phenylmethoxymethanimine
CID 57207956
ethyl 4-[[(3-nitrophenyl)methylideneamino]oxymethyl]benzoate
CID 71833883
5-(3-nitrophenyl)-1,3-benzodioxole
CID 71197366
5-[(2-chloro-4-nitrophenoxy)methyl]-1,3-benzodioxole
CID 7509245
(Z)-1-[4-(difluoromethoxy)phenyl]-N-[(3-nitrophenyl)methoxy]methanimine
CID 41076615
(E)-1-(3-nitrophenyl)-N-[(2-phenyl-1,3-oxazol-4-yl)methoxy]methanimine
CID 16545567
1,3-benzodioxol-5-ylmethyl-[(2R)-2-hydroxy-2-(3-nitrophenyl)ethyl]azanium
CID 6926951
N-(1,3-benzodioxol-5-ylmethylideneamino)-3-nitrobenzamide
CID 590072
1-(2-nitrophenyl)-N-[[3-[[(2-nitrophenyl)methylideneamino]oxymethyl]phenyl]methoxy]methanimine
CID 2485291
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(3-nitrophenyl)acetamide
CID 86060341

Frequently Asked Questions

What is the IUPAC name of (E)-N-(1,3-benzodioxol-5-ylmethoxy)-1-(3-nitrophenyl)methanimine?
The IUPAC name of (E)-N-(1,3-benzodioxol-5-ylmethoxy)-1-(3-nitrophenyl)methanimine (CID 16545564) is (E)-N-(1,3-benzodioxol-5-ylmethoxy)-1-(3-nitrophenyl)methanimine.
What is the SMILES notation for (E)-N-(1,3-benzodioxol-5-ylmethoxy)-1-(3-nitrophenyl)methanimine?
The canonical SMILES for (E)-N-(1,3-benzodioxol-5-ylmethoxy)-1-(3-nitrophenyl)methanimine is O=[N+]([O-])c1cccc(/C=N/OCc2ccc3c(c2)OCO3)c1.
What is the InChIKey of (E)-N-(1,3-benzodioxol-5-ylmethoxy)-1-(3-nitrophenyl)methanimine?
The InChIKey is BMCQMLFSQUFDEY-LZYBPNLTSA-N. The full InChI is InChI=1S/C15H12N2O5/c18-17(19)13-3-1-2-11(6-13)8-16-22-9-12-4-5-14-15(7-12)21-10-20-14/h1-8H,9-10H2/b16-8+.
What are the key properties of (E)-N-(1,3-benzodioxol-5-ylmethoxy)-1-(3-nitrophenyl)methanimine?
(E)-N-(1,3-benzodioxol-5-ylmethoxy)-1-(3-nitrophenyl)methanimine has a molecular weight of 300.27 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1,3-benzodioxol-5-ylmethoxy)-1-(3-nitrophenyl)methanimine is sourced from PubChem (CID 16545564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).