[2-methoxy-4-[[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 3-bromobenzoate

C22H16BrN3O6 — CID 5146529

IUPAC[2-methoxy-4-[[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 3-bromobenzoate
SMILESCOc1cc(C=NNC(=O)c2ccc([N+](=O)[O-])cc2)ccc1OC(=O)c1cccc(Br)c1
InChIInChI=1S/C22H16BrN3O6/c1-31-20-11-14(5-10-19(20)32-22(28)16-3-2-4-17(23)12-16)13-24-25-21(27)15-6-8-18(9-7-15)26(29)30/h2-13H,1H3,(H,25,27)
InChIKeyLIYVABQLEUEWSF-UHFFFAOYSA-N
MW498.29 g/mol
LogP4.35
Rot. Bonds7

About [2-methoxy-4-[[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 3-bromobenzoate

[2-methoxy-4-[[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 3-bromobenzoate (PubChem CID 5146529) has the molecular formula C22H16BrN3O6 and a molecular weight of 498.29 g/mol. Its IUPAC name is [2-methoxy-4-[[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 3-bromobenzoate.

Molecular Properties

Compound Name[2-methoxy-4-[[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 3-bromobenzoate
PubChem CID5146529
Molecular FormulaC22H16BrN3O6
Molecular Weight498.29 g/mol
Exact Mass497.02
IUPAC Name[2-methoxy-4-[[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 3-bromobenzoate
SMILESCOc1cc(C=NNC(=O)c2ccc([N+](=O)[O-])cc2)ccc1OC(=O)c1cccc(Br)c1
InChIInChI=1S/C22H16BrN3O6/c1-31-20-11-14(5-10-19(20)32-22(28)16-3-2-4-17(23)12-16)13-24-25-21(27)15-6-8-18(9-7-15)26(29)30/h2-13H,1H3,(H,25,27)
InChIKeyLIYVABQLEUEWSF-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-[(E)-[(4-tert-butylbenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate
CID 51061927
[4-[[(3-benzamidobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate
CID 126230578
N-[(3,4-dimethoxyphenyl)methylideneamino]-4-nitrobenzamide
CID 771719
3-bromo-N-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]benzamide
CID 71951551
[4-[[[3-[(4-acetyloxy-3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate
CID 126228073
[2-methoxy-4-[(Z)-[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate
CID 5335047
[4-[[(2-bromobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate
CID 4589860
[4-[[(2-hydroxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate
CID 5236824
[4-[[[4-(benzenesulfonamido)benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate
CID 3868833
[2-methoxy-4-[(E)-[(2-methylbenzoyl)hydrazinylidene]methyl]phenyl] 3-bromobenzoate
CID 45054704
[4-[[[3-(furan-2-carbonylamino)benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate
CID 126231345
[3-[[(3-bromobenzoyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 71951586

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 3-bromobenzoate?
The IUPAC name of [2-methoxy-4-[[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 3-bromobenzoate (CID 5146529) is [2-methoxy-4-[[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 3-bromobenzoate.
What is the SMILES notation for [2-methoxy-4-[[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 3-bromobenzoate?
The canonical SMILES for [2-methoxy-4-[[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 3-bromobenzoate is COc1cc(C=NNC(=O)c2ccc([N+](=O)[O-])cc2)ccc1OC(=O)c1cccc(Br)c1.
What is the InChIKey of [2-methoxy-4-[[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 3-bromobenzoate?
The InChIKey is LIYVABQLEUEWSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrN3O6/c1-31-20-11-14(5-10-19(20)32-22(28)16-3-2-4-17(23)12-16)13-24-25-21(27)15-6-8-18(9-7-15)26(29)30/h2-13H,1H3,(H,25,27).
What are the key properties of [2-methoxy-4-[[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 3-bromobenzoate?
[2-methoxy-4-[[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 3-bromobenzoate 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 [2-methoxy-4-[[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 3-bromobenzoate is sourced from PubChem (CID 5146529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).