[4-[(Z)-(phenylhydrazinylidene)methyl]phenyl] 3,5-dinitrobenzoate

C20H14N4O6 — CID 6241136

IUPAC[4-[(Z)-(phenylhydrazinylidene)methyl]phenyl] 3,5-dinitrobenzoate
SMILESO=C(Oc1ccc(/C=N\Nc2ccccc2)cc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C20H14N4O6/c25-20(15-10-17(23(26)27)12-18(11-15)24(28)29)30-19-8-6-14(7-9-19)13-21-22-16-4-2-1-3-5-16/h1-13,22H/b21-13-
InChIKeyXAJREJNDJQJEPO-BKUYFWCQSA-N
MW406.35 g/mol
LogP4.17
Rot. Bonds7

About [4-[(Z)-(phenylhydrazinylidene)methyl]phenyl] 3,5-dinitrobenzoate

[4-[(Z)-(phenylhydrazinylidene)methyl]phenyl] 3,5-dinitrobenzoate (PubChem CID 6241136) has the molecular formula C20H14N4O6 and a molecular weight of 406.35 g/mol. Its IUPAC name is [4-[(Z)-(phenylhydrazinylidene)methyl]phenyl] 3,5-dinitrobenzoate.

Molecular Properties

Compound Name[4-[(Z)-(phenylhydrazinylidene)methyl]phenyl] 3,5-dinitrobenzoate
PubChem CID6241136
Molecular FormulaC20H14N4O6
Molecular Weight406.35 g/mol
Exact Mass406.09
IUPAC Name[4-[(Z)-(phenylhydrazinylidene)methyl]phenyl] 3,5-dinitrobenzoate
SMILESO=C(Oc1ccc(/C=N\Nc2ccccc2)cc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C20H14N4O6/c25-20(15-10-17(23(26)27)12-18(11-15)24(28)29)30-19-8-6-14(7-9-19)13-21-22-16-4-2-1-3-5-16/h1-13,22H/b21-13-
InChIKeyXAJREJNDJQJEPO-BKUYFWCQSA-N
XLogP4.17
TPSA136.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.35
LogP ≤ 54.17
H-Bond Donors ≤ 51
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[[(4-nitrophenyl)hydrazinylidene]methyl]phenyl] 4-fluorobenzoate
CID 3560230
3-[(2E)-2-[(4-benzoyloxyphenyl)methylidene]hydrazinyl]benzoic acid
CID 110505202
[4-[(Z)-[(2-phenylacetyl)hydrazinylidene]methyl]phenyl] 3-nitrobenzoate
CID 94844387
[4-[(phenylhydrazinylidene)methyl]phenyl] pyridine-3-carboxylate
CID 3277359
[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
N-[(E)-benzylideneamino]-4-nitroaniline
CID 6436771
methyl 4-[[(4-nitrophenyl)hydrazinylidene]methyl]benzoate
CID 74861828
N-[3-nitro-5-[(Z)-(phenylhydrazinylidene)methyl]phenyl]acetamide
CID 6038554
[4-(hydroxyiminomethyl)phenyl] 4-nitrobenzoate
CID 23822226
4-[2-[[4-(3-bromobenzoyl)oxyphenyl]methylidene]hydrazinyl]benzoic acid
CID 4044463
[4-[[(2-nitro-4-sulfamoylphenyl)hydrazinylidene]methyl]phenyl] 3-nitrobenzoate
CID 3876384
3-nitro-5-[(E)-(phenylhydrazinylidene)methyl]aniline
CID 12808213

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-(phenylhydrazinylidene)methyl]phenyl] 3,5-dinitrobenzoate?
The IUPAC name of [4-[(Z)-(phenylhydrazinylidene)methyl]phenyl] 3,5-dinitrobenzoate (CID 6241136) is [4-[(Z)-(phenylhydrazinylidene)methyl]phenyl] 3,5-dinitrobenzoate.
What is the SMILES notation for [4-[(Z)-(phenylhydrazinylidene)methyl]phenyl] 3,5-dinitrobenzoate?
The canonical SMILES for [4-[(Z)-(phenylhydrazinylidene)methyl]phenyl] 3,5-dinitrobenzoate is O=C(Oc1ccc(/C=N\Nc2ccccc2)cc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of [4-[(Z)-(phenylhydrazinylidene)methyl]phenyl] 3,5-dinitrobenzoate?
The InChIKey is XAJREJNDJQJEPO-BKUYFWCQSA-N. The full InChI is InChI=1S/C20H14N4O6/c25-20(15-10-17(23(26)27)12-18(11-15)24(28)29)30-19-8-6-14(7-9-19)13-21-22-16-4-2-1-3-5-16/h1-13,22H/b21-13-.
What are the key properties of [4-[(Z)-(phenylhydrazinylidene)methyl]phenyl] 3,5-dinitrobenzoate?
[4-[(Z)-(phenylhydrazinylidene)methyl]phenyl] 3,5-dinitrobenzoate has a molecular weight of 406.35 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-(phenylhydrazinylidene)methyl]phenyl] 3,5-dinitrobenzoate is sourced from PubChem (CID 6241136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).