[2-[(E)-(benzoylhydrazinylidene)methyl]-4-nitrophenyl] 4-bromobenzoate

C21H14BrN3O5 — CID 126228047

IUPAC[2-[(E)-(benzoylhydrazinylidene)methyl]-4-nitrophenyl] 4-bromobenzoate
SMILESO=C(N/N=C/c1cc([N+](=O)[O-])ccc1OC(=O)c1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C21H14BrN3O5/c22-17-8-6-15(7-9-17)21(27)30-19-11-10-18(25(28)29)12-16(19)13-23-24-20(26)14-4-2-1-3-5-14/h1-13H,(H,24,26)/b23-13+
InChIKeyBAKNOQGBUDLKGT-YDZHTSKRSA-N
MW468.26 g/mol
LogP4.34
Rot. Bonds6

About [2-[(E)-(benzoylhydrazinylidene)methyl]-4-nitrophenyl] 4-bromobenzoate

[2-[(E)-(benzoylhydrazinylidene)methyl]-4-nitrophenyl] 4-bromobenzoate (PubChem CID 126228047) has the molecular formula C21H14BrN3O5 and a molecular weight of 468.26 g/mol. Its IUPAC name is [2-[(E)-(benzoylhydrazinylidene)methyl]-4-nitrophenyl] 4-bromobenzoate.

Molecular Properties

Compound Name[2-[(E)-(benzoylhydrazinylidene)methyl]-4-nitrophenyl] 4-bromobenzoate
PubChem CID126228047
Molecular FormulaC21H14BrN3O5
Molecular Weight468.26 g/mol
Exact Mass467.01
IUPAC Name[2-[(E)-(benzoylhydrazinylidene)methyl]-4-nitrophenyl] 4-bromobenzoate
SMILESO=C(N/N=C/c1cc([N+](=O)[O-])ccc1OC(=O)c1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C21H14BrN3O5/c22-17-8-6-15(7-9-17)21(27)30-19-11-10-18(25(28)29)12-16(19)13-23-24-20(26)14-4-2-1-3-5-14/h1-13H,(H,24,26)/b23-13+
InChIKeyBAKNOQGBUDLKGT-YDZHTSKRSA-N
XLogP4.34
TPSA110.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.26
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

bis[4-bromo-2-[(Z)-[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] benzene-1,2-dicarboxylate
CID 6522591
[2-[(Z)-(benzoylhydrazinylidene)methyl]-4-bromophenyl] benzoate
CID 6146613
[2-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]-4-nitrophenyl] 4-methoxybenzoate
CID 126233873
[4-bromo-2-[(Z)-[[2-[(4-nitrobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 126002403
[4-bromo-2-[(Z)-[[2-[(4-nitrobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] benzoate
CID 126007684
[2-[(E)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]-4-nitrophenyl] 4-nitrobenzoate
CID 126229343
[2-[(E)-(benzoylhydrazinylidene)methyl]-4-nitrophenyl] 3-methoxybenzoate
CID 126230398
[4-chloro-2-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 126229252
[2-[(E)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]-4-nitrophenyl] 4-methylbenzoate
CID 126232899
[2-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]-4-nitrophenyl] 4-chlorobenzoate
CID 126223684
N-[[2-(difluoromethoxy)-5-nitrophenyl]methylideneamino]benzamide
CID 3325601
[4-bromo-2-[[(3-bromobenzoyl)hydrazinylidene]methyl]phenyl] benzoate
CID 5175869

Frequently Asked Questions

What is the IUPAC name of [2-[(E)-(benzoylhydrazinylidene)methyl]-4-nitrophenyl] 4-bromobenzoate?
The IUPAC name of [2-[(E)-(benzoylhydrazinylidene)methyl]-4-nitrophenyl] 4-bromobenzoate (CID 126228047) is [2-[(E)-(benzoylhydrazinylidene)methyl]-4-nitrophenyl] 4-bromobenzoate.
What is the SMILES notation for [2-[(E)-(benzoylhydrazinylidene)methyl]-4-nitrophenyl] 4-bromobenzoate?
The canonical SMILES for [2-[(E)-(benzoylhydrazinylidene)methyl]-4-nitrophenyl] 4-bromobenzoate is O=C(N/N=C/c1cc([N+](=O)[O-])ccc1OC(=O)c1ccc(Br)cc1)c1ccccc1.
What is the InChIKey of [2-[(E)-(benzoylhydrazinylidene)methyl]-4-nitrophenyl] 4-bromobenzoate?
The InChIKey is BAKNOQGBUDLKGT-YDZHTSKRSA-N. The full InChI is InChI=1S/C21H14BrN3O5/c22-17-8-6-15(7-9-17)21(27)30-19-11-10-18(25(28)29)12-16(19)13-23-24-20(26)14-4-2-1-3-5-14/h1-13H,(H,24,26)/b23-13+.
What are the key properties of [2-[(E)-(benzoylhydrazinylidene)methyl]-4-nitrophenyl] 4-bromobenzoate?
[2-[(E)-(benzoylhydrazinylidene)methyl]-4-nitrophenyl] 4-bromobenzoate has a molecular weight of 468.26 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-(benzoylhydrazinylidene)methyl]-4-nitrophenyl] 4-bromobenzoate is sourced from PubChem (CID 126228047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).