N-(3-azido-5-nitrophenoxy)-1-(4-methylphenyl)ethanimine

C15H13N5O3 — CID 169325797

IUPACN-(3-azido-5-nitrophenoxy)-1-(4-methylphenyl)ethanimine
SMILESCC(=NOc1cc(N=[N+]=[N-])cc([N+](=O)[O-])c1)c1ccc(C)cc1
InChIInChI=1S/C15H13N5O3/c1-10-3-5-12(6-4-10)11(2)18-23-15-8-13(17-19-16)7-14(9-15)20(21)22/h3-9H,1-2H3
InChIKeyOJQRLPSENNNPSP-UHFFFAOYSA-N
MW311.30 g/mol
LogP4.65
Rot. Bonds5

About N-(3-azido-5-nitrophenoxy)-1-(4-methylphenyl)ethanimine

N-(3-azido-5-nitrophenoxy)-1-(4-methylphenyl)ethanimine (PubChem CID 169325797) has the molecular formula C15H13N5O3 and a molecular weight of 311.30 g/mol. Its IUPAC name is N-(3-azido-5-nitrophenoxy)-1-(4-methylphenyl)ethanimine.

Molecular Properties

Compound NameN-(3-azido-5-nitrophenoxy)-1-(4-methylphenyl)ethanimine
PubChem CID169325797
Molecular FormulaC15H13N5O3
Molecular Weight311.30 g/mol
Exact Mass311.10
IUPAC NameN-(3-azido-5-nitrophenoxy)-1-(4-methylphenyl)ethanimine
SMILESCC(=NOc1cc(N=[N+]=[N-])cc([N+](=O)[O-])c1)c1ccc(C)cc1
InChIInChI=1S/C15H13N5O3/c1-10-3-5-12(6-4-10)11(2)18-23-15-8-13(17-19-16)7-14(9-15)20(21)22/h3-9H,1-2H3
InChIKeyOJQRLPSENNNPSP-UHFFFAOYSA-N
XLogP4.65
TPSA113.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

2-[[3-[1-(4-methylphenyl)ethylideneamino]oxy-5-nitrophenyl]hydrazinylidene]propanedinitrile
CID 169340202
(Z)-1-(4-chlorophenyl)-N-(3,5-dinitrophenoxy)ethanimine
CID 23584012
1-(4-methylphenyl)-N-(3-nitro-5-pyrrolidin-1-ylphenoxy)ethanimine
CID 168514294
1-(diaminomethylidene)-2-[3-nitro-5-(1-pyridin-3-ylethylideneamino)oxyphenyl]guanidine
CID 168604130
1-azido-3-nitrobenzene;hydrofluoride
CID 161250805
4-azido-2-methyl-1-nitrobenzene
CID 80583441
(E)-N-[(E)-(4-methylphenyl)methylideneamino]-1-(4-nitrophenyl)ethanimine
CID 139599982
N-[3-(furan-2-yl)-5-nitrophenoxy]-1-pyridin-3-ylethanimine
CID 168526988
N-ethoxy-1-(4-nitrophenyl)ethanimine
CID 75864218
(Z)-N-methoxy-1-(4-methylphenyl)-1-[4-[2-(4-nitrophenoxy)ethoxy]phenyl]methanimine
CID 6529063
1-chloro-3-[3-[1-(2-methoxyphenyl)ethylideneamino]oxy-5-nitroanilino]propan-2-ol
CID 168637591
5-[[3-[1-(2-methoxyphenyl)ethylideneamino]oxy-5-nitroanilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168537794

Frequently Asked Questions

What is the IUPAC name of N-(3-azido-5-nitrophenoxy)-1-(4-methylphenyl)ethanimine?
The IUPAC name of N-(3-azido-5-nitrophenoxy)-1-(4-methylphenyl)ethanimine (CID 169325797) is N-(3-azido-5-nitrophenoxy)-1-(4-methylphenyl)ethanimine.
What is the SMILES notation for N-(3-azido-5-nitrophenoxy)-1-(4-methylphenyl)ethanimine?
The canonical SMILES for N-(3-azido-5-nitrophenoxy)-1-(4-methylphenyl)ethanimine is CC(=NOc1cc(N=[N+]=[N-])cc([N+](=O)[O-])c1)c1ccc(C)cc1.
What is the InChIKey of N-(3-azido-5-nitrophenoxy)-1-(4-methylphenyl)ethanimine?
The InChIKey is OJQRLPSENNNPSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5O3/c1-10-3-5-12(6-4-10)11(2)18-23-15-8-13(17-19-16)7-14(9-15)20(21)22/h3-9H,1-2H3.
What are the key properties of N-(3-azido-5-nitrophenoxy)-1-(4-methylphenyl)ethanimine?
N-(3-azido-5-nitrophenoxy)-1-(4-methylphenyl)ethanimine has a molecular weight of 311.30 g/mol, XLogP of 4.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-azido-5-nitrophenoxy)-1-(4-methylphenyl)ethanimine is sourced from PubChem (CID 169325797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).