N-(4-ethoxyphenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine

C16H14N2O5 — CID 778938

IUPACN-(4-ethoxyphenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine
SMILESCCOc1ccc(/N=C/c2cc3c(cc2[N+](=O)[O-])OCO3)cc1
InChIInChI=1S/C16H14N2O5/c1-2-21-13-5-3-12(4-6-13)17-9-11-7-15-16(23-10-22-15)8-14(11)18(19)20/h3-9H,2,10H2,1H3/b17-9+
InChIKeyWIULDRLSLPMERA-RQZCQDPDSA-N
MW314.30 g/mol
LogP3.47
Rot. Bonds5

About N-(4-ethoxyphenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine

N-(4-ethoxyphenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine (PubChem CID 778938) has the molecular formula C16H14N2O5 and a molecular weight of 314.30 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine
PubChem CID778938
Molecular FormulaC16H14N2O5
Molecular Weight314.30 g/mol
Exact Mass314.09
IUPAC NameN-(4-ethoxyphenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine
SMILESCCOc1ccc(/N=C/c2cc3c(cc2[N+](=O)[O-])OCO3)cc1
InChIInChI=1S/C16H14N2O5/c1-2-21-13-5-3-12(4-6-13)17-9-11-7-15-16(23-10-22-15)8-14(11)18(19)20/h3-9H,2,10H2,1H3/b17-9+
InChIKeyWIULDRLSLPMERA-RQZCQDPDSA-N
XLogP3.47
TPSA83.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.30
LogP ≤ 53.47
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

N-(4-bromophenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine
CID 684291
2-[(4-ethoxyphenyl)iminomethyl]-6-nitrophenol
CID 3429052
2-[(4-ethoxyphenyl)iminomethyl]-4-methyl-6-nitrophenol
CID 3590766
4-chloro-2-[(4-ethoxyphenyl)iminomethyl]-6-nitrophenolate
CID 7983562
1-[2-(2,4-dinitrophenoxy)phenyl]-N-(4-ethoxyphenyl)methanimine
CID 126215266
N-(4-tert-butylphenyl)-1-(6-ethoxy-1,3-benzodioxol-5-yl)methanimine
CID 126110552
2-[(4-ethoxyphenyl)iminomethyl]-4-nitrophenol
CID 710256
2-(2-ethoxyphenoxy)-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide
CID 3944141
N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-(4-nitrophenoxy)acetamide
CID 19165657
N-(2-fluorophenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine
CID 825715
2-ethoxy-4-[(4-ethoxyphenyl)iminomethyl]-6-nitrophenol
CID 137059492
1-(6-ethoxy-1,3-benzodioxol-5-yl)-N-(2-methyl-4-nitrophenyl)methanimine
CID 126106659

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine?
The IUPAC name of N-(4-ethoxyphenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine (CID 778938) is N-(4-ethoxyphenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine.
What is the SMILES notation for N-(4-ethoxyphenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine?
The canonical SMILES for N-(4-ethoxyphenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine is CCOc1ccc(/N=C/c2cc3c(cc2[N+](=O)[O-])OCO3)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine?
The InChIKey is WIULDRLSLPMERA-RQZCQDPDSA-N. The full InChI is InChI=1S/C16H14N2O5/c1-2-21-13-5-3-12(4-6-13)17-9-11-7-15-16(23-10-22-15)8-14(11)18(19)20/h3-9H,2,10H2,1H3/b17-9+.
What are the key properties of N-(4-ethoxyphenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine?
N-(4-ethoxyphenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine has a molecular weight of 314.30 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine is sourced from PubChem (CID 778938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).