[4-[(Z)-[(2-phenylacetyl)hydrazinylidene]methyl]phenyl] 3-nitrobenzoate

C22H17N3O5 — CID 94844387

IUPAC[4-[(Z)-[(2-phenylacetyl)hydrazinylidene]methyl]phenyl] 3-nitrobenzoate
SMILESO=C(Cc1ccccc1)N/N=C\c1ccc(OC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C22H17N3O5/c26-21(13-16-5-2-1-3-6-16)24-23-15-17-9-11-20(12-10-17)30-22(27)18-7-4-8-19(14-18)25(28)29/h1-12,14-15H,13H2,(H,24,26)/b23-15-
InChIKeyNJPUPOXGBBBZCV-HAHDFKILSA-N
MW403.39 g/mol
LogP3.51
Rot. Bonds7

About [4-[(Z)-[(2-phenylacetyl)hydrazinylidene]methyl]phenyl] 3-nitrobenzoate

[4-[(Z)-[(2-phenylacetyl)hydrazinylidene]methyl]phenyl] 3-nitrobenzoate (PubChem CID 94844387) has the molecular formula C22H17N3O5 and a molecular weight of 403.39 g/mol. Its IUPAC name is [4-[(Z)-[(2-phenylacetyl)hydrazinylidene]methyl]phenyl] 3-nitrobenzoate.

Molecular Properties

Compound Name[4-[(Z)-[(2-phenylacetyl)hydrazinylidene]methyl]phenyl] 3-nitrobenzoate
PubChem CID94844387
Molecular FormulaC22H17N3O5
Molecular Weight403.39 g/mol
Exact Mass403.12
IUPAC Name[4-[(Z)-[(2-phenylacetyl)hydrazinylidene]methyl]phenyl] 3-nitrobenzoate
SMILESO=C(Cc1ccccc1)N/N=C\c1ccc(OC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C22H17N3O5/c26-21(13-16-5-2-1-3-6-16)24-23-15-17-9-11-20(12-10-17)30-22(27)18-7-4-8-19(14-18)25(28)29/h1-12,14-15H,13H2,(H,24,26)/b23-15-
InChIKeyNJPUPOXGBBBZCV-HAHDFKILSA-N
XLogP3.51
TPSA110.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.39
LogP ≤ 53.51
H-Bond Donors ≤ 51
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[[(2-phenylacetyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 3965877
[4-[[(2-pyrrol-1-ylbenzoyl)hydrazinylidene]methyl]phenyl] 3-nitrobenzoate
CID 3791966
N-[(Z)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-phenylacetamide
CID 6167073
[4-[[[2-(4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-chlorobenzoate
CID 4152230
[4-[(Z)-[[3-[(2Z)-2-[(4-benzoyloxyphenyl)methylidene]hydrazinyl]-3-oxopropanoyl]hydrazinylidene]methyl]phenyl] benzoate
CID 6088439
[4-[[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] pyridine-3-carboxylate
CID 2326727
[4-[(Z)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate
CID 6011138
[4-[(Z)-(phenylhydrazinylidene)methyl]phenyl] 3,5-dinitrobenzoate
CID 6241136
[4-[(E)-[[7-[(2E)-2-[[4-(3,5-dinitrobenzoyl)oxyphenyl]methylidene]hydrazinyl]-7-oxohept-1-en-2-yl]hydrazinylidene]methyl]phenyl] 3,5-dinitrobenzoate
CID 11193558
2-(2,4-dinitrophenyl)-N-[(4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 4298225
[4-[[[6-[2-[(4-benzoyloxyphenyl)methylidene]hydrazinyl]-6-oxohexanoyl]hydrazinylidene]methyl]phenyl] benzoate
CID 4631127
[4-[[(5-bromo-2-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 3-nitrobenzoate
CID 3868279

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[(2-phenylacetyl)hydrazinylidene]methyl]phenyl] 3-nitrobenzoate?
The IUPAC name of [4-[(Z)-[(2-phenylacetyl)hydrazinylidene]methyl]phenyl] 3-nitrobenzoate (CID 94844387) is [4-[(Z)-[(2-phenylacetyl)hydrazinylidene]methyl]phenyl] 3-nitrobenzoate.
What is the SMILES notation for [4-[(Z)-[(2-phenylacetyl)hydrazinylidene]methyl]phenyl] 3-nitrobenzoate?
The canonical SMILES for [4-[(Z)-[(2-phenylacetyl)hydrazinylidene]methyl]phenyl] 3-nitrobenzoate is O=C(Cc1ccccc1)N/N=C\c1ccc(OC(=O)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of [4-[(Z)-[(2-phenylacetyl)hydrazinylidene]methyl]phenyl] 3-nitrobenzoate?
The InChIKey is NJPUPOXGBBBZCV-HAHDFKILSA-N. The full InChI is InChI=1S/C22H17N3O5/c26-21(13-16-5-2-1-3-6-16)24-23-15-17-9-11-20(12-10-17)30-22(27)18-7-4-8-19(14-18)25(28)29/h1-12,14-15H,13H2,(H,24,26)/b23-15-.
What are the key properties of [4-[(Z)-[(2-phenylacetyl)hydrazinylidene]methyl]phenyl] 3-nitrobenzoate?
[4-[(Z)-[(2-phenylacetyl)hydrazinylidene]methyl]phenyl] 3-nitrobenzoate has a molecular weight of 403.39 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-[(2-phenylacetyl)hydrazinylidene]methyl]phenyl] 3-nitrobenzoate is sourced from PubChem (CID 94844387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).