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

C21H14BrN3O5 — CID 5339674

IUPAC[4-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 4-bromobenzoate
SMILESO=C(N/N=C/c1ccc(OC(=O)c2ccc(Br)cc2)cc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H14BrN3O5/c22-17-8-6-15(7-9-17)21(27)30-19-10-4-14(5-11-19)13-23-24-20(26)16-2-1-3-18(12-16)25(28)29/h1-13H,(H,24,26)/b23-13+
InChIKeyATZHQHIEFARCFY-YDZHTSKRSA-N
MW468.26 g/mol
LogP4.34
Rot. Bonds6

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

[4-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 4-bromobenzoate (PubChem CID 5339674) has the molecular formula C21H14BrN3O5 and a molecular weight of 468.26 g/mol. Its IUPAC name is [4-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 4-bromobenzoate.

Molecular Properties

Compound Name[4-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 4-bromobenzoate
PubChem CID5339674
Molecular FormulaC21H14BrN3O5
Molecular Weight468.26 g/mol
Exact Mass467.01
IUPAC Name[4-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 4-bromobenzoate
SMILESO=C(N/N=C/c1ccc(OC(=O)c2ccc(Br)cc2)cc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H14BrN3O5/c22-17-8-6-15(7-9-17)21(27)30-19-10-4-14(5-11-19)13-23-24-20(26)16-2-1-3-18(12-16)25(28)29/h1-13H,(H,24,26)/b23-13+
InChIKeyATZHQHIEFARCFY-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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Frequently Asked Questions

What is the IUPAC name of [4-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 4-bromobenzoate?
The IUPAC name of [4-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 4-bromobenzoate (CID 5339674) is [4-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 4-bromobenzoate.
What is the SMILES notation for [4-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 4-bromobenzoate?
The canonical SMILES for [4-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 4-bromobenzoate is O=C(N/N=C/c1ccc(OC(=O)c2ccc(Br)cc2)cc1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [4-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 4-bromobenzoate?
The InChIKey is ATZHQHIEFARCFY-YDZHTSKRSA-N. The full InChI is InChI=1S/C21H14BrN3O5/c22-17-8-6-15(7-9-17)21(27)30-19-10-4-14(5-11-19)13-23-24-20(26)16-2-1-3-18(12-16)25(28)29/h1-13H,(H,24,26)/b23-13+.
What are the key properties of [4-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 4-bromobenzoate?
[4-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 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 [4-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 4-bromobenzoate is sourced from PubChem (CID 5339674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).