[4-[[(5-bromo-2-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 3-nitrobenzoate

C22H16BrN3O6 — CID 3868279

IUPAC[4-[[(5-bromo-2-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 3-nitrobenzoate
SMILESCOc1ccc(Br)cc1C(=O)NN=Cc1ccc(OC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C22H16BrN3O6/c1-31-20-10-7-16(23)12-19(20)21(27)25-24-13-14-5-8-18(9-6-14)32-22(28)15-3-2-4-17(11-15)26(29)30/h2-13H,1H3,(H,25,27)
InChIKeyXIIHCRAAWOSFKP-UHFFFAOYSA-N
MW498.29 g/mol
LogP4.35
Rot. Bonds7

About [4-[[(5-bromo-2-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 3-nitrobenzoate

[4-[[(5-bromo-2-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 3-nitrobenzoate (PubChem CID 3868279) has the molecular formula C22H16BrN3O6 and a molecular weight of 498.29 g/mol. Its IUPAC name is [4-[[(5-bromo-2-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 3-nitrobenzoate.

Molecular Properties

Compound Name[4-[[(5-bromo-2-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 3-nitrobenzoate
PubChem CID3868279
Molecular FormulaC22H16BrN3O6
Molecular Weight498.29 g/mol
Exact Mass497.02
IUPAC Name[4-[[(5-bromo-2-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 3-nitrobenzoate
SMILESCOc1ccc(Br)cc1C(=O)NN=Cc1ccc(OC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C22H16BrN3O6/c1-31-20-10-7-16(23)12-19(20)21(27)25-24-13-14-5-8-18(9-6-14)32-22(28)15-3-2-4-17(11-15)26(29)30/h2-13H,1H3,(H,25,27)
InChIKeyXIIHCRAAWOSFKP-UHFFFAOYSA-N
XLogP4.35
TPSA120.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.29
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-pyrrol-1-ylbenzoyl)hydrazinylidene]methyl]phenyl] 3-nitrobenzoate
CID 3791966
[2-methoxy-4-[[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 3-bromobenzoate
CID 5146529
[4-[(E)-[(5-bromo-2-methoxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] benzoate
CID 6872836
[4-[(Z)-[(5-bromo-2-methoxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] benzoate
CID 5430839
[4-[[2-(4-nitrophenoxy)propanoylhydrazinylidene]methyl]phenyl] 3-bromobenzoate
CID 4672562
N-[(Z)-(4-ethoxyphenyl)methylideneamino]-2-methoxy-5-nitrobenzamide
CID 126186109
[4-[[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] pyridine-3-carboxylate
CID 2326727
[4-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
CID 6085471
[4-[(Z)-[(2-phenylacetyl)hydrazinylidene]methyl]phenyl] 3-nitrobenzoate
CID 94844387
[4-[[(3-bromobenzoyl)hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
CID 71951577
N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-3-nitrobenzamide
CID 5373886
N-[(2,5-dimethoxyphenyl)methylideneamino]-3-nitrobenzamide
CID 3949968

Frequently Asked Questions

What is the IUPAC name of [4-[[(5-bromo-2-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 3-nitrobenzoate?
The IUPAC name of [4-[[(5-bromo-2-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 3-nitrobenzoate (CID 3868279) is [4-[[(5-bromo-2-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 3-nitrobenzoate.
What is the SMILES notation for [4-[[(5-bromo-2-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 3-nitrobenzoate?
The canonical SMILES for [4-[[(5-bromo-2-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 3-nitrobenzoate is COc1ccc(Br)cc1C(=O)NN=Cc1ccc(OC(=O)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of [4-[[(5-bromo-2-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 3-nitrobenzoate?
The InChIKey is XIIHCRAAWOSFKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrN3O6/c1-31-20-10-7-16(23)12-19(20)21(27)25-24-13-14-5-8-18(9-6-14)32-22(28)15-3-2-4-17(11-15)26(29)30/h2-13H,1H3,(H,25,27).
What are the key properties of [4-[[(5-bromo-2-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 3-nitrobenzoate?
[4-[[(5-bromo-2-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 3-nitrobenzoate has a molecular weight of 498.29 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(5-bromo-2-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 3-nitrobenzoate is sourced from PubChem (CID 3868279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).