[2-methoxy-4-[(E)-(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] 4-nitrobenzoate

C21H16N4O6 — CID 5334639

IUPAC[2-methoxy-4-[(E)-(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] 4-nitrobenzoate
SMILESCOc1cc(/C=N/NC(=O)c2cccnc2)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H16N4O6/c1-30-19-11-14(12-23-24-20(26)16-3-2-10-22-13-16)4-9-18(19)31-21(27)15-5-7-17(8-6-15)25(28)29/h2-13H,1H3,(H,24,26)/b23-12+
InChIKeyVAWYRLWHTOPCAN-FSJBWODESA-N
MW420.38 g/mol
LogP2.98
Rot. Bonds7

About [2-methoxy-4-[(E)-(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] 4-nitrobenzoate

[2-methoxy-4-[(E)-(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] 4-nitrobenzoate (PubChem CID 5334639) has the molecular formula C21H16N4O6 and a molecular weight of 420.38 g/mol. Its IUPAC name is [2-methoxy-4-[(E)-(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[2-methoxy-4-[(E)-(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] 4-nitrobenzoate
PubChem CID5334639
Molecular FormulaC21H16N4O6
Molecular Weight420.38 g/mol
Exact Mass420.11
IUPAC Name[2-methoxy-4-[(E)-(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] 4-nitrobenzoate
SMILESCOc1cc(/C=N/NC(=O)c2cccnc2)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H16N4O6/c1-30-19-11-14(12-23-24-20(26)16-3-2-10-22-13-16)4-9-18(19)31-21(27)15-5-7-17(8-6-15)25(28)29/h2-13H,1H3,(H,24,26)/b23-12+
InChIKeyVAWYRLWHTOPCAN-FSJBWODESA-N
XLogP2.98
TPSA133.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.38
LogP ≤ 52.98
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

Acetic acid 2-methoxy-4-[(pyridine-4-carbonyl)-hydrazonomethyl]-phenyl ester
CID 6871707
2-Methoxy-4-(2-(3-pyridinylcarbonyl)carbohydrazonoyl)phenyl 3-bromobenzoate
CID 5340144
N-[(E)-(3-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]pyridine-3-carboxamide
CID 6905925
3,4-dimethoxy-N-(2-{[(2E)-2-(pyridin-2-ylmethylidene)hydrazinyl]carbonyl}phenyl)benzamide
CID 6886551
Benzoic acid 4-[(pyridine-3-carbonyl)-hydrazonomethyl]-phenyl ester
CID 9562749
4-(2-Isonicotinoylcarbonohydrazonoyl)-2-methoxyphenyl 3-fluorobenzoate
CID 5340311
2-ethoxy-4-[(Z)-{2-[(6-methylpyridin-3-yl)carbonyl]hydrazinylidene}methyl]phenyl 4-fluorobenzoate
CID 5497759
(Z)-2-fluoro-N'-(3-methoxy-4-((5-nitropyridin-2-yl)oxy)benzylidene)benzohydrazide
CID 5586180
[2-methoxy-4-[(Z)-(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] 2-chlorobenzoate
CID 5655344
[2-methoxy-4-[(E)-(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 6872184
3,4-dimethoxy-N-(2-{[(2E)-2-(pyridin-4-ylmethylidene)hydrazinyl]carbonyl}phenyl)benzamide
CID 6879034
N-[(E)-[3-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]pyridine-3-carboxamide
CID 6905883

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(E)-(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] 4-nitrobenzoate?
The IUPAC name of [2-methoxy-4-[(E)-(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] 4-nitrobenzoate (CID 5334639) is [2-methoxy-4-[(E)-(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] 4-nitrobenzoate.
What is the SMILES notation for [2-methoxy-4-[(E)-(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] 4-nitrobenzoate?
The canonical SMILES for [2-methoxy-4-[(E)-(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] 4-nitrobenzoate is COc1cc(/C=N/NC(=O)c2cccnc2)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [2-methoxy-4-[(E)-(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] 4-nitrobenzoate?
The InChIKey is VAWYRLWHTOPCAN-FSJBWODESA-N. The full InChI is InChI=1S/C21H16N4O6/c1-30-19-11-14(12-23-24-20(26)16-3-2-10-22-13-16)4-9-18(19)31-21(27)15-5-7-17(8-6-15)25(28)29/h2-13H,1H3,(H,24,26)/b23-12+.
What are the key properties of [2-methoxy-4-[(E)-(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] 4-nitrobenzoate?
[2-methoxy-4-[(E)-(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] 4-nitrobenzoate has a molecular weight of 420.38 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(E)-(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] 4-nitrobenzoate is sourced from PubChem (CID 5334639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).