2-bromo-N-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]benzamide

C14H9Br2N3O4 — CID 135579521

IUPAC2-bromo-N-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]benzamide
SMILESO=C(N/N=C/c1cc(Br)cc([N+](=O)[O-])c1O)c1ccccc1Br
InChIInChI=1S/C14H9Br2N3O4/c15-9-5-8(13(20)12(6-9)19(22)23)7-17-18-14(21)10-3-1-2-4-11(10)16/h1-7,20H,(H,18,21)/b17-7+
InChIKeyKXLFSGIQFJJERJ-REZTVBANSA-N
MW443.05 g/mol
LogP3.59
Rot. Bonds4

About 2-bromo-N-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]benzamide

2-bromo-N-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]benzamide (PubChem CID 135579521) has the molecular formula C14H9Br2N3O4 and a molecular weight of 443.05 g/mol. Its IUPAC name is 2-bromo-N-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name2-bromo-N-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]benzamide
PubChem CID135579521
Molecular FormulaC14H9Br2N3O4
Molecular Weight443.05 g/mol
Exact Mass440.90
IUPAC Name2-bromo-N-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]benzamide
SMILESO=C(N/N=C/c1cc(Br)cc([N+](=O)[O-])c1O)c1ccccc1Br
InChIInChI=1S/C14H9Br2N3O4/c15-9-5-8(13(20)12(6-9)19(22)23)7-17-18-14(21)10-3-1-2-4-11(10)16/h1-7,20H,(H,18,21)/b17-7+
InChIKeyKXLFSGIQFJJERJ-REZTVBANSA-N
XLogP3.59
TPSA104.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.05
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]benzamide
CID 135604353
N-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-methoxybenzamide
CID 135628735
5-bromo-N-[(Z)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-hydroxybenzamide
CID 136863460
N-[(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-2-nitrobenzamide
CID 3472596
N-[(Z)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-4-chlorobenzamide
CID 135643467
N-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]pyridine-3-carboxamide
CID 3503714
N-[(Z)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-4-tert-butylbenzamide
CID 135768355
2-bromo-N-[(5-bromo-2-hydroxyphenyl)methylideneamino]benzamide
CID 4135115
N-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(4-bromonaphthalen-1-yl)acetamide
CID 3923797
[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]thiourea
CID 4300530
[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]thiourea
CID 135684219
N-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-3,5-dimethoxybenzamide
CID 135614429

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]benzamide?
The IUPAC name of 2-bromo-N-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]benzamide (CID 135579521) is 2-bromo-N-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]benzamide.
What is the SMILES notation for 2-bromo-N-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]benzamide?
The canonical SMILES for 2-bromo-N-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]benzamide is O=C(N/N=C/c1cc(Br)cc([N+](=O)[O-])c1O)c1ccccc1Br.
What is the InChIKey of 2-bromo-N-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]benzamide?
The InChIKey is KXLFSGIQFJJERJ-REZTVBANSA-N. The full InChI is InChI=1S/C14H9Br2N3O4/c15-9-5-8(13(20)12(6-9)19(22)23)7-17-18-14(21)10-3-1-2-4-11(10)16/h1-7,20H,(H,18,21)/b17-7+.
What are the key properties of 2-bromo-N-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]benzamide?
2-bromo-N-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]benzamide has a molecular weight of 443.05 g/mol, XLogP of 3.59, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]benzamide is sourced from PubChem (CID 135579521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).