4-bromo-2-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-6-nitrophenolate

C14H8BrClN3O4- — CID 7353787

IUPAC4-bromo-2-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-6-nitrophenolate
SMILESO=C(N/N=C/c1cc(Br)cc([N+](=O)[O-])c1[O-])c1ccc(Cl)cc1
InChIInChI=1S/C14H9BrClN3O4/c15-10-5-9(13(20)12(6-10)19(22)23)7-17-18-14(21)8-1-3-11(16)4-2-8/h1-7,20H,(H,18,21)/p-1/b17-7+
InChIKeyFDLZCOZGPNIGHT-REZTVBANSA-M
MW397.59 g/mol
LogP2.85
Rot. Bonds4

About 4-bromo-2-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-6-nitrophenolate

4-bromo-2-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-6-nitrophenolate (PubChem CID 7353787) has the molecular formula C14H8BrClN3O4- and a molecular weight of 397.59 g/mol. Its IUPAC name is 4-bromo-2-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-6-nitrophenolate.

Molecular Properties

Compound Name4-bromo-2-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-6-nitrophenolate
PubChem CID7353787
Molecular FormulaC14H8BrClN3O4-
Molecular Weight397.59 g/mol
Exact Mass395.94
IUPAC Name4-bromo-2-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-6-nitrophenolate
SMILESO=C(N/N=C/c1cc(Br)cc([N+](=O)[O-])c1[O-])c1ccc(Cl)cc1
InChIInChI=1S/C14H9BrClN3O4/c15-10-5-9(13(20)12(6-10)19(22)23)7-17-18-14(21)8-1-3-11(16)4-2-8/h1-7,20H,(H,18,21)/p-1/b17-7+
InChIKeyFDLZCOZGPNIGHT-REZTVBANSA-M
XLogP2.85
TPSA107.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.59
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

N-[(Z)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-4-chlorobenzamide
CID 135643467
2-[(Z)-(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]-4-bromo-6-nitrophenolate
CID 7108327
N-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]benzamide
CID 135604353
N-[(Z)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-4-tert-butylbenzamide
CID 135768355
4-chloro-N-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]benzamide
CID 135579203
N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-4-chlorobenzamide
CID 136766998
4-[(4-chlorobenzoyl)amino]-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzamide
CID 171135932
2-[(E)-(benzo[e][1]benzofuran-2-carbonylhydrazinylidene)methyl]-4-bromo-6-nitrophenolate
CID 6876488
4-chloro-N-[(E)-(3-hydroxy-4-nitrophenyl)methylideneamino]benzamide
CID 51712109
N-[(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-4-nitrobenzamide
CID 3252277
2-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-6-ethoxy-4-nitrophenolate
CID 7368890
2-[(E)-(benzoylhydrazinylidene)methyl]-4,6-dibromophenolate;2-[(Z)-(benzoylhydrazinylidene)methyl]-4,6-dibromophenolate;iron(2+)
CID 24893463

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-6-nitrophenolate?
The IUPAC name of 4-bromo-2-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-6-nitrophenolate (CID 7353787) is 4-bromo-2-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-6-nitrophenolate.
What is the SMILES notation for 4-bromo-2-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-6-nitrophenolate?
The canonical SMILES for 4-bromo-2-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-6-nitrophenolate is O=C(N/N=C/c1cc(Br)cc([N+](=O)[O-])c1[O-])c1ccc(Cl)cc1.
What is the InChIKey of 4-bromo-2-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-6-nitrophenolate?
The InChIKey is FDLZCOZGPNIGHT-REZTVBANSA-M. The full InChI is InChI=1S/C14H9BrClN3O4/c15-10-5-9(13(20)12(6-10)19(22)23)7-17-18-14(21)8-1-3-11(16)4-2-8/h1-7,20H,(H,18,21)/p-1/b17-7+.
What are the key properties of 4-bromo-2-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-6-nitrophenolate?
4-bromo-2-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-6-nitrophenolate has a molecular weight of 397.59 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-6-nitrophenolate is sourced from PubChem (CID 7353787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).