[(Z)-[amino-(3-nitrophenyl)methylidene]amino] 4-bromobenzoate

C14H10BrN3O4 — CID 5338743

IUPAC[(Z)-[amino-(3-nitrophenyl)methylidene]amino] 4-bromobenzoate
SMILESN/C(=N\OC(=O)c1ccc(Br)cc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H10BrN3O4/c15-11-6-4-9(5-7-11)14(19)22-17-13(16)10-2-1-3-12(8-10)18(20)21/h1-8H,(H2,16,17)
InChIKeyNQTXZASVKCMEQW-UHFFFAOYSA-N
MW364.16 g/mol
LogP2.83
Rot. Bonds4

About [(Z)-[amino-(3-nitrophenyl)methylidene]amino] 4-bromobenzoate

[(Z)-[amino-(3-nitrophenyl)methylidene]amino] 4-bromobenzoate (PubChem CID 5338743) has the molecular formula C14H10BrN3O4 and a molecular weight of 364.16 g/mol. Its IUPAC name is [(Z)-[amino-(3-nitrophenyl)methylidene]amino] 4-bromobenzoate.

Molecular Properties

Compound Name[(Z)-[amino-(3-nitrophenyl)methylidene]amino] 4-bromobenzoate
PubChem CID5338743
Molecular FormulaC14H10BrN3O4
Molecular Weight364.16 g/mol
Exact Mass362.99
IUPAC Name[(Z)-[amino-(3-nitrophenyl)methylidene]amino] 4-bromobenzoate
SMILESN/C(=N\OC(=O)c1ccc(Br)cc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H10BrN3O4/c15-11-6-4-9(5-7-11)14(19)22-17-13(16)10-2-1-3-12(8-10)18(20)21/h1-8H,(H2,16,17)
InChIKeyNQTXZASVKCMEQW-UHFFFAOYSA-N
XLogP2.83
TPSA107.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.16
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-{[(2-fluorophenyl)carbonyl]oxy}-4-nitrobenzenecarboximidamide
CID 5348240
N'-[(4-fluorobenzoyl)oxy]-3-nitrobenzenecarboximidamide
CID 5332730
Stk298632
CID 5338713
benzo-1,4-quinone O-(2-bromobenzoyl)oxime oxime
CID 885341
benzo-1,4-quinone O-(4-bromobenzoyl)oxime oxime
CID 885449
4-bromobenzaldehyde O-{3,5-bisnitrobenzoyl}oxime
CID 6871421
N'-[(3-fluorobenzoyl)oxy]-3-nitrobenzenecarboximidamide
CID 5332754
N'-[(2-methylbenzoyl)oxy]-4-nitrobenzenecarboximidamide
CID 9586734
N'-[(4-bromobenzoyl)oxy]benzenecarboximidamide
CID 5338734
4-bromo-N'-[(4-nitrobenzoyl)oxy]benzenecarboximidamide
CID 9586701
Acetamidoxime, O-benzoyl-2-(p-nitrophenyl)-
CID 6535921
N'-{[(2-bromophenyl)carbonyl]oxy}-4-nitrobenzenecarboximidamide
CID 9586373

Frequently Asked Questions

What is the IUPAC name of [(Z)-[amino-(3-nitrophenyl)methylidene]amino] 4-bromobenzoate?
The IUPAC name of [(Z)-[amino-(3-nitrophenyl)methylidene]amino] 4-bromobenzoate (CID 5338743) is [(Z)-[amino-(3-nitrophenyl)methylidene]amino] 4-bromobenzoate.
What is the SMILES notation for [(Z)-[amino-(3-nitrophenyl)methylidene]amino] 4-bromobenzoate?
The canonical SMILES for [(Z)-[amino-(3-nitrophenyl)methylidene]amino] 4-bromobenzoate is N/C(=N\OC(=O)c1ccc(Br)cc1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [(Z)-[amino-(3-nitrophenyl)methylidene]amino] 4-bromobenzoate?
The InChIKey is NQTXZASVKCMEQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrN3O4/c15-11-6-4-9(5-7-11)14(19)22-17-13(16)10-2-1-3-12(8-10)18(20)21/h1-8H,(H2,16,17).
What are the key properties of [(Z)-[amino-(3-nitrophenyl)methylidene]amino] 4-bromobenzoate?
[(Z)-[amino-(3-nitrophenyl)methylidene]amino] 4-bromobenzoate has a molecular weight of 364.16 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[amino-(3-nitrophenyl)methylidene]amino] 4-bromobenzoate is sourced from PubChem (CID 5338743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).