N-[(4-nitrophenyl)methoxy]-1-(3-nitro-4-pyridin-2-ylsulfanylphenyl)ethanimine

C20H16N4O5S — CID 2818649

IUPACN-[(4-nitrophenyl)methoxy]-1-(3-nitro-4-pyridin-2-ylsulfanylphenyl)ethanimine
SMILESCC(=NOCc1ccc([N+](=O)[O-])cc1)c1ccc(Sc2ccccn2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H16N4O5S/c1-14(22-29-13-15-5-8-17(9-6-15)23(25)26)16-7-10-19(18(12-16)24(27)28)30-20-4-2-3-11-21-20/h2-12H,13H2,1H3
InChIKeyFKCQSKSRKRUJFK-UHFFFAOYSA-N
MW424.44 g/mol
LogP4.99
Rot. Bonds8

About N-[(4-nitrophenyl)methoxy]-1-(3-nitro-4-pyridin-2-ylsulfanylphenyl)ethanimine

N-[(4-nitrophenyl)methoxy]-1-(3-nitro-4-pyridin-2-ylsulfanylphenyl)ethanimine (PubChem CID 2818649) has the molecular formula C20H16N4O5S and a molecular weight of 424.44 g/mol. Its IUPAC name is N-[(4-nitrophenyl)methoxy]-1-(3-nitro-4-pyridin-2-ylsulfanylphenyl)ethanimine.

Molecular Properties

Compound NameN-[(4-nitrophenyl)methoxy]-1-(3-nitro-4-pyridin-2-ylsulfanylphenyl)ethanimine
PubChem CID2818649
Molecular FormulaC20H16N4O5S
Molecular Weight424.44 g/mol
Exact Mass424.08
IUPAC NameN-[(4-nitrophenyl)methoxy]-1-(3-nitro-4-pyridin-2-ylsulfanylphenyl)ethanimine
SMILESCC(=NOCc1ccc([N+](=O)[O-])cc1)c1ccc(Sc2ccccn2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H16N4O5S/c1-14(22-29-13-15-5-8-17(9-6-15)23(25)26)16-7-10-19(18(12-16)24(27)28)30-20-4-2-3-11-21-20/h2-12H,13H2,1H3
InChIKeyFKCQSKSRKRUJFK-UHFFFAOYSA-N
XLogP4.99
TPSA120.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.44
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

2-[3-[C-methyl-N-[(4-nitrophenyl)methoxy]carbonimidoyl]phenoxy]acetic acid
CID 150433580
N-ethoxy-1-(4-nitrophenyl)ethanimine
CID 75864218
N-(1,3-benzodioxol-5-ylmethyl)-N-(4-fluorophenyl)-3-nitro-4-pyridin-2-ylsulfanylbenzamide
CID 2807250
1-(1,3-benzodioxol-5-yl)ethanone;(E)-1-(1,3-benzodioxol-5-yl)-N-[(4-nitrophenyl)methoxy]ethanimine;O-[(4-nitrophenyl)methyl]hydroxylamine;hydrochloride
CID 172972387
2-[(4-nitrophenyl)methoxy]guanidine
CID 23036888
(2S)-N-[2-(4-nitrophenyl)ethyl]-2-pyridin-2-ylsulfanylpropanamide
CID 97030696
2-[(3,5-dinitrophenyl)methylsulfanyl]pyridine
CID 2817767
N'-[(4-nitrophenyl)methoxy]-2-phenylethanimidamide
CID 52530036
(4-nitrophenyl)methyl (5S)-7-oxo-3-pyridin-2-ylsulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 54317360
4-nitro-N'-(2-pyridin-2-ylsulfanylacetyl)benzohydrazide
CID 4173331
4-hydroxy-4-(4-nitrophenyl)-3-(pyridin-2-ylsulfanylmethyl)butan-2-one
CID 101264509
(4-nitrophenyl)methyl 6-(1-hydroxyethyl)-7-oxo-3-pyridin-2-ylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70548365

Frequently Asked Questions

What is the IUPAC name of N-[(4-nitrophenyl)methoxy]-1-(3-nitro-4-pyridin-2-ylsulfanylphenyl)ethanimine?
The IUPAC name of N-[(4-nitrophenyl)methoxy]-1-(3-nitro-4-pyridin-2-ylsulfanylphenyl)ethanimine (CID 2818649) is N-[(4-nitrophenyl)methoxy]-1-(3-nitro-4-pyridin-2-ylsulfanylphenyl)ethanimine.
What is the SMILES notation for N-[(4-nitrophenyl)methoxy]-1-(3-nitro-4-pyridin-2-ylsulfanylphenyl)ethanimine?
The canonical SMILES for N-[(4-nitrophenyl)methoxy]-1-(3-nitro-4-pyridin-2-ylsulfanylphenyl)ethanimine is CC(=NOCc1ccc([N+](=O)[O-])cc1)c1ccc(Sc2ccccn2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[(4-nitrophenyl)methoxy]-1-(3-nitro-4-pyridin-2-ylsulfanylphenyl)ethanimine?
The InChIKey is FKCQSKSRKRUJFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O5S/c1-14(22-29-13-15-5-8-17(9-6-15)23(25)26)16-7-10-19(18(12-16)24(27)28)30-20-4-2-3-11-21-20/h2-12H,13H2,1H3.
What are the key properties of N-[(4-nitrophenyl)methoxy]-1-(3-nitro-4-pyridin-2-ylsulfanylphenyl)ethanimine?
N-[(4-nitrophenyl)methoxy]-1-(3-nitro-4-pyridin-2-ylsulfanylphenyl)ethanimine has a molecular weight of 424.44 g/mol, XLogP of 4.99, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-nitrophenyl)methoxy]-1-(3-nitro-4-pyridin-2-ylsulfanylphenyl)ethanimine is sourced from PubChem (CID 2818649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).