[4-[2-[(2E)-2-benzylidenehydrazinyl]-2-oxoethoxy]phenyl]methyl-hydroxyimino-oxidoazanium

C16H16N4O4 — CID 173185126

IUPAC[4-[2-[(2E)-2-benzylidenehydrazinyl]-2-oxoethoxy]phenyl]methyl-hydroxyimino-oxidoazanium
SMILESO=C(COc1ccc(C[N+]([O-])=NO)cc1)N/N=C/c1ccccc1
InChIInChI=1S/C16H16N4O4/c21-16(18-17-10-13-4-2-1-3-5-13)12-24-15-8-6-14(7-9-15)11-20(23)19-22/h1-10,22H,11-12H2,(H,18,21)/b17-10+,20-19?
InChIKeyIYDWXHUFNDELPS-OVZIBMEBSA-N
MW328.33 g/mol
LogP2.07
Rot. Bonds7

About [4-[2-[(2E)-2-benzylidenehydrazinyl]-2-oxoethoxy]phenyl]methyl-hydroxyimino-oxidoazanium

[4-[2-[(2E)-2-benzylidenehydrazinyl]-2-oxoethoxy]phenyl]methyl-hydroxyimino-oxidoazanium (PubChem CID 173185126) has the molecular formula C16H16N4O4 and a molecular weight of 328.33 g/mol. Its IUPAC name is [4-[2-[(2E)-2-benzylidenehydrazinyl]-2-oxoethoxy]phenyl]methyl-hydroxyimino-oxidoazanium.

Molecular Properties

Compound Name[4-[2-[(2E)-2-benzylidenehydrazinyl]-2-oxoethoxy]phenyl]methyl-hydroxyimino-oxidoazanium
PubChem CID173185126
Molecular FormulaC16H16N4O4
Molecular Weight328.33 g/mol
Exact Mass328.12
IUPAC Name[4-[2-[(2E)-2-benzylidenehydrazinyl]-2-oxoethoxy]phenyl]methyl-hydroxyimino-oxidoazanium
SMILESO=C(COc1ccc(C[N+]([O-])=NO)cc1)N/N=C/c1ccccc1
InChIInChI=1S/C16H16N4O4/c21-16(18-17-10-13-4-2-1-3-5-13)12-24-15-8-6-14(7-9-15)11-20(23)19-22/h1-10,22H,11-12H2,(H,18,21)/b17-10+,20-19?
InChIKeyIYDWXHUFNDELPS-OVZIBMEBSA-N
XLogP2.07
TPSA109.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

azane;hydroxyimino-oxido-[[4-[2-oxo-2-[2-(pyridin-3-ylmethylidene)hydrazinyl]ethoxy]phenyl]methyl]azanium
CID 173185304
2-(4-phenylmethoxyphenoxy)-N-[(4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 4259945
N-[(E)-benzylideneamino]-2-(4-butylphenoxy)acetamide
CID 6876624
2-phenoxy-N-[(Z)-(4-phenoxyphenyl)methylideneamino]acetamide
CID 92663646
N-[(E)-benzylideneamino]-2-(4-butoxyphenoxy)acetamide
CID 5334518
N-[(Z)-(4-nitrophenyl)methylideneamino]-2-(4-phenylphenoxy)acetamide
CID 6002004
2-(4-nitrophenoxy)-N-[[4-[[[2-(4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl]methylideneamino]acetamide
CID 3514578
N-[(E)-benzylideneamino]-2-(4-octoxyphenoxy)acetamide
CID 46501793
N-[(E)-(4-methylphenyl)methylideneamino]-2-phenoxyacetamide
CID 6106681
2-phenoxy-N-(pyridin-4-ylmethylideneamino)acetamide
CID 3543877
N-(benzylideneamino)-2-[(2-phenoxyacetyl)amino]acetamide
CID 3520224
2-(4-methoxyphenoxy)-N-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 6386524

Frequently Asked Questions

What is the IUPAC name of [4-[2-[(2E)-2-benzylidenehydrazinyl]-2-oxoethoxy]phenyl]methyl-hydroxyimino-oxidoazanium?
The IUPAC name of [4-[2-[(2E)-2-benzylidenehydrazinyl]-2-oxoethoxy]phenyl]methyl-hydroxyimino-oxidoazanium (CID 173185126) is [4-[2-[(2E)-2-benzylidenehydrazinyl]-2-oxoethoxy]phenyl]methyl-hydroxyimino-oxidoazanium.
What is the SMILES notation for [4-[2-[(2E)-2-benzylidenehydrazinyl]-2-oxoethoxy]phenyl]methyl-hydroxyimino-oxidoazanium?
The canonical SMILES for [4-[2-[(2E)-2-benzylidenehydrazinyl]-2-oxoethoxy]phenyl]methyl-hydroxyimino-oxidoazanium is O=C(COc1ccc(C[N+]([O-])=NO)cc1)N/N=C/c1ccccc1.
What is the InChIKey of [4-[2-[(2E)-2-benzylidenehydrazinyl]-2-oxoethoxy]phenyl]methyl-hydroxyimino-oxidoazanium?
The InChIKey is IYDWXHUFNDELPS-OVZIBMEBSA-N. The full InChI is InChI=1S/C16H16N4O4/c21-16(18-17-10-13-4-2-1-3-5-13)12-24-15-8-6-14(7-9-15)11-20(23)19-22/h1-10,22H,11-12H2,(H,18,21)/b17-10+,20-19?.
What are the key properties of [4-[2-[(2E)-2-benzylidenehydrazinyl]-2-oxoethoxy]phenyl]methyl-hydroxyimino-oxidoazanium?
[4-[2-[(2E)-2-benzylidenehydrazinyl]-2-oxoethoxy]phenyl]methyl-hydroxyimino-oxidoazanium has a molecular weight of 328.33 g/mol, XLogP of 2.07, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[(2E)-2-benzylidenehydrazinyl]-2-oxoethoxy]phenyl]methyl-hydroxyimino-oxidoazanium is sourced from PubChem (CID 173185126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).