4-[5-(2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]-N-[(E)-(3-nitrophenyl)methylideneamino]benzamide

C22H15N5O5 — CID 137028436

IUPAC4-[5-(2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]-N-[(E)-(3-nitrophenyl)methylideneamino]benzamide
SMILESO=C(N/N=C/c1cccc([N+](=O)[O-])c1)c1ccc(-c2nnc(-c3ccccc3O)o2)cc1
InChIInChI=1S/C22H15N5O5/c28-19-7-2-1-6-18(19)22-26-25-21(32-22)16-10-8-15(9-11-16)20(29)24-23-13-14-4-3-5-17(12-14)27(30)31/h1-13,28H,(H,24,29)/b23-13+
InChIKeyFDRXFWYOHVKBSR-YDZHTSKRSA-N
MW429.39 g/mol
LogP3.78
Rot. Bonds6

About 4-[5-(2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]-N-[(E)-(3-nitrophenyl)methylideneamino]benzamide

4-[5-(2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]-N-[(E)-(3-nitrophenyl)methylideneamino]benzamide (PubChem CID 137028436) has the molecular formula C22H15N5O5 and a molecular weight of 429.39 g/mol. Its IUPAC name is 4-[5-(2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]-N-[(E)-(3-nitrophenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name4-[5-(2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]-N-[(E)-(3-nitrophenyl)methylideneamino]benzamide
PubChem CID137028436
Molecular FormulaC22H15N5O5
Molecular Weight429.39 g/mol
Exact Mass429.11
IUPAC Name4-[5-(2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]-N-[(E)-(3-nitrophenyl)methylideneamino]benzamide
SMILESO=C(N/N=C/c1cccc([N+](=O)[O-])c1)c1ccc(-c2nnc(-c3ccccc3O)o2)cc1
InChIInChI=1S/C22H15N5O5/c28-19-7-2-1-6-18(19)22-26-25-21(32-22)16-10-8-15(9-11-16)20(29)24-23-13-14-4-3-5-17(12-14)27(30)31/h1-13,28H,(H,24,29)/b23-13+
InChIKeyFDRXFWYOHVKBSR-YDZHTSKRSA-N
XLogP3.78
TPSA143.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.39
LogP ≤ 53.78
H-Bond Donors ≤ 52
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

N-[(E)-(3-nitrophenyl)methylideneamino]-4-phenylbenzamide
CID 6897881
4-hydroxy-N-[(Z)-(3-nitrophenyl)methylideneamino]benzamide
CID 5403564
4-methoxy-N-[(Z)-(3-nitrophenyl)methylideneamino]benzamide
CID 5403791
4-[(4-chlorobenzoyl)amino]-N-[(Z)-(3-nitrophenyl)methylideneamino]benzamide
CID 6435601
N-[(3-nitrophenyl)methylideneamino]-4-propan-2-yloxybenzamide
CID 947524
N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-nitrobenzamide
CID 135504453
N-[(3-nitrophenyl)methylideneamino]-3-[2-[(3-nitrophenyl)methylidene]hydrazinyl]benzamide
CID 4033932
N-[(3-bromophenyl)methylideneamino]-4-nitrobenzamide
CID 3960646
N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-3-nitrobenzamide
CID 136712209
N-[(Z)-(2-hydroxyphenyl)methylideneamino]-3-nitrobenzamide
CID 136912782
2-(2-chlorophenyl)-N-[(E)-(3-nitrophenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
CID 110527094
N-[(Z)-(3-nitrophenyl)methylideneamino]-1,4-dioxo-2,3-dihydrophthalazine-6-carboxamide
CID 94836291

Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]-N-[(E)-(3-nitrophenyl)methylideneamino]benzamide?
The IUPAC name of 4-[5-(2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]-N-[(E)-(3-nitrophenyl)methylideneamino]benzamide (CID 137028436) is 4-[5-(2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]-N-[(E)-(3-nitrophenyl)methylideneamino]benzamide.
What is the SMILES notation for 4-[5-(2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]-N-[(E)-(3-nitrophenyl)methylideneamino]benzamide?
The canonical SMILES for 4-[5-(2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]-N-[(E)-(3-nitrophenyl)methylideneamino]benzamide is O=C(N/N=C/c1cccc([N+](=O)[O-])c1)c1ccc(-c2nnc(-c3ccccc3O)o2)cc1.
What is the InChIKey of 4-[5-(2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]-N-[(E)-(3-nitrophenyl)methylideneamino]benzamide?
The InChIKey is FDRXFWYOHVKBSR-YDZHTSKRSA-N. The full InChI is InChI=1S/C22H15N5O5/c28-19-7-2-1-6-18(19)22-26-25-21(32-22)16-10-8-15(9-11-16)20(29)24-23-13-14-4-3-5-17(12-14)27(30)31/h1-13,28H,(H,24,29)/b23-13+.
What are the key properties of 4-[5-(2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]-N-[(E)-(3-nitrophenyl)methylideneamino]benzamide?
4-[5-(2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]-N-[(E)-(3-nitrophenyl)methylideneamino]benzamide has a molecular weight of 429.39 g/mol, XLogP of 3.78, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]-N-[(E)-(3-nitrophenyl)methylideneamino]benzamide is sourced from PubChem (CID 137028436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).