(E)-1-(3-nitrophenyl)-N-[(2-phenyl-1,3-oxazol-4-yl)methoxy]methanimine

C17H13N3O4 — CID 16545567

IUPAC(E)-1-(3-nitrophenyl)-N-[(2-phenyl-1,3-oxazol-4-yl)methoxy]methanimine
SMILESO=[N+]([O-])c1cccc(/C=N/OCc2coc(-c3ccccc3)n2)c1
InChIInChI=1S/C17H13N3O4/c21-20(22)16-8-4-5-13(9-16)10-18-24-12-15-11-23-17(19-15)14-6-2-1-3-7-14/h1-11H,12H2/b18-10+
InChIKeyMKSBOHBPIDJUQF-VCHYOVAHSA-N
MW323.31 g/mol
LogP3.80
Rot. Bonds6

About (E)-1-(3-nitrophenyl)-N-[(2-phenyl-1,3-oxazol-4-yl)methoxy]methanimine

(E)-1-(3-nitrophenyl)-N-[(2-phenyl-1,3-oxazol-4-yl)methoxy]methanimine (PubChem CID 16545567) has the molecular formula C17H13N3O4 and a molecular weight of 323.31 g/mol. Its IUPAC name is (E)-1-(3-nitrophenyl)-N-[(2-phenyl-1,3-oxazol-4-yl)methoxy]methanimine.

Molecular Properties

Compound Name(E)-1-(3-nitrophenyl)-N-[(2-phenyl-1,3-oxazol-4-yl)methoxy]methanimine
PubChem CID16545567
Molecular FormulaC17H13N3O4
Molecular Weight323.31 g/mol
Exact Mass323.09
IUPAC Name(E)-1-(3-nitrophenyl)-N-[(2-phenyl-1,3-oxazol-4-yl)methoxy]methanimine
SMILESO=[N+]([O-])c1cccc(/C=N/OCc2coc(-c3ccccc3)n2)c1
InChIInChI=1S/C17H13N3O4/c21-20(22)16-8-4-5-13(9-16)10-18-24-12-15-11-23-17(19-15)14-6-2-1-3-7-14/h1-11H,12H2/b18-10+
InChIKeyMKSBOHBPIDJUQF-VCHYOVAHSA-N
XLogP3.80
TPSA90.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.31
LogP ≤ 53.80
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

(E)-N-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methoxy]-1-(3-nitrophenyl)methanimine
CID 42954870
4-[(4-nitrophenoxy)methyl]-2-phenyl-1,3-oxazole
CID 18171386
(E)-N-(1,3-benzodioxol-5-ylmethoxy)-1-(3-nitrophenyl)methanimine
CID 16545564
1-[4-[[(Z)-(3-nitrophenyl)methylideneamino]oxymethyl]phenyl]ethanone
CID 9172281
5-[(2Z)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-2-phenyl-1,3-oxazole-4-carbonitrile
CID 34317581
ethyl 4-[[(3-nitrophenyl)methylideneamino]oxymethyl]benzoate
CID 71833883
(E)-1-(4-nitrophenyl)-N-phenylmethoxymethanimine
CID 13147214
2-[(3-nitrophenyl)methylideneamino]oxy-N-phenyl-N-propan-2-ylacetamide
CID 2415241
1-(3-nitrophenyl)-N-pyridin-2-ylmethanimine
CID 692052
N-(4-fluorophenyl)-2-[(Z)-(3-nitrophenyl)methylideneamino]oxyacetamide
CID 7919493
(E)-N-[3-(3,5-dimethylphenoxy)propoxy]-1-(3-nitrophenyl)methanimine
CID 16960354
4-(iodomethyl)-2-phenyl-1,3-oxazole
CID 15726804

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3-nitrophenyl)-N-[(2-phenyl-1,3-oxazol-4-yl)methoxy]methanimine?
The IUPAC name of (E)-1-(3-nitrophenyl)-N-[(2-phenyl-1,3-oxazol-4-yl)methoxy]methanimine (CID 16545567) is (E)-1-(3-nitrophenyl)-N-[(2-phenyl-1,3-oxazol-4-yl)methoxy]methanimine.
What is the SMILES notation for (E)-1-(3-nitrophenyl)-N-[(2-phenyl-1,3-oxazol-4-yl)methoxy]methanimine?
The canonical SMILES for (E)-1-(3-nitrophenyl)-N-[(2-phenyl-1,3-oxazol-4-yl)methoxy]methanimine is O=[N+]([O-])c1cccc(/C=N/OCc2coc(-c3ccccc3)n2)c1.
What is the InChIKey of (E)-1-(3-nitrophenyl)-N-[(2-phenyl-1,3-oxazol-4-yl)methoxy]methanimine?
The InChIKey is MKSBOHBPIDJUQF-VCHYOVAHSA-N. The full InChI is InChI=1S/C17H13N3O4/c21-20(22)16-8-4-5-13(9-16)10-18-24-12-15-11-23-17(19-15)14-6-2-1-3-7-14/h1-11H,12H2/b18-10+.
What are the key properties of (E)-1-(3-nitrophenyl)-N-[(2-phenyl-1,3-oxazol-4-yl)methoxy]methanimine?
(E)-1-(3-nitrophenyl)-N-[(2-phenyl-1,3-oxazol-4-yl)methoxy]methanimine has a molecular weight of 323.31 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3-nitrophenyl)-N-[(2-phenyl-1,3-oxazol-4-yl)methoxy]methanimine is sourced from PubChem (CID 16545567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).