[2-[(E)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 3-methoxybenzoate

C22H17N3O7 — CID 126228886

IUPAC[2-[(E)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)Oc2c(/C=N/NC(=O)c3ccccc3O)cccc2[N+](=O)[O-])c1
InChIInChI=1S/C22H17N3O7/c1-31-16-8-4-6-14(12-16)22(28)32-20-15(7-5-10-18(20)25(29)30)13-23-24-21(27)17-9-2-3-11-19(17)26/h2-13,26H,1H3,(H,24,27)/b23-13+
InChIKeyDEJPRBVSAKICCA-YDZHTSKRSA-N
MW435.39 g/mol
LogP3.29
Rot. Bonds7

About [2-[(E)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 3-methoxybenzoate

[2-[(E)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 3-methoxybenzoate (PubChem CID 126228886) has the molecular formula C22H17N3O7 and a molecular weight of 435.39 g/mol. Its IUPAC name is [2-[(E)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 3-methoxybenzoate.

Molecular Properties

Compound Name[2-[(E)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 3-methoxybenzoate
PubChem CID126228886
Molecular FormulaC22H17N3O7
Molecular Weight435.39 g/mol
Exact Mass435.11
IUPAC Name[2-[(E)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)Oc2c(/C=N/NC(=O)c3ccccc3O)cccc2[N+](=O)[O-])c1
InChIInChI=1S/C22H17N3O7/c1-31-16-8-4-6-14(12-16)22(28)32-20-15(7-5-10-18(20)25(29)30)13-23-24-21(27)17-9-2-3-11-19(17)26/h2-13,26H,1H3,(H,24,27)/b23-13+
InChIKeyDEJPRBVSAKICCA-YDZHTSKRSA-N
XLogP3.29
TPSA140.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.39
LogP ≤ 53.29
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-[(E)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 3-methoxybenzoate
CID 126225784
[2-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 4-methylbenzoate
CID 126228071
N-[(Z)-(2-hydroxy-3-nitrophenyl)methylideneamino]-3-methoxybenzamide
CID 137076513
[2-[(E)-[[4-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]-6-nitrophenyl] 4-methoxybenzoate
CID 126226376
[2-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 5-chloro-2-methoxybenzoate
CID 126228361
[2-[(E)-[(4-acetamidobenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 3,4,5-trimethoxybenzoate
CID 126228502
[2-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 2-chlorobenzoate
CID 126230526
[2-[(E)-(benzoylhydrazinylidene)methyl]-4-nitrophenyl] 3-methoxybenzoate
CID 126230398
N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-3-methoxybenzamide
CID 136712161
N-[(E)-(2-hydroxy-3-nitrophenyl)methylideneamino]-2-methoxybenzamide
CID 135589445
2-hydroxy-N-[(Z)-(2-hydroxy-4-methoxyphenyl)methylideneamino]benzamide
CID 135883025
[2-[[(4-methylbenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 1,3-benzodioxole-5-carboxylate
CID 4016662

Frequently Asked Questions

What is the IUPAC name of [2-[(E)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 3-methoxybenzoate?
The IUPAC name of [2-[(E)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 3-methoxybenzoate (CID 126228886) is [2-[(E)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 3-methoxybenzoate.
What is the SMILES notation for [2-[(E)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 3-methoxybenzoate?
The canonical SMILES for [2-[(E)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 3-methoxybenzoate is COc1cccc(C(=O)Oc2c(/C=N/NC(=O)c3ccccc3O)cccc2[N+](=O)[O-])c1.
What is the InChIKey of [2-[(E)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 3-methoxybenzoate?
The InChIKey is DEJPRBVSAKICCA-YDZHTSKRSA-N. The full InChI is InChI=1S/C22H17N3O7/c1-31-16-8-4-6-14(12-16)22(28)32-20-15(7-5-10-18(20)25(29)30)13-23-24-21(27)17-9-2-3-11-19(17)26/h2-13,26H,1H3,(H,24,27)/b23-13+.
What are the key properties of [2-[(E)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 3-methoxybenzoate?
[2-[(E)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 3-methoxybenzoate has a molecular weight of 435.39 g/mol, XLogP of 3.29, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 3-methoxybenzoate is sourced from PubChem (CID 126228886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).