3,5-dibromo-4-hydroxy-N-[(Z)-(2-hydroxy-3-nitrophenyl)methylideneamino]benzamide

C14H9Br2N3O5 — CID 137076595

IUPAC3,5-dibromo-4-hydroxy-N-[(Z)-(2-hydroxy-3-nitrophenyl)methylideneamino]benzamide
SMILESO=C(N/N=C\c1cccc([N+](=O)[O-])c1O)c1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C14H9Br2N3O5/c15-9-4-8(5-10(16)13(9)21)14(22)18-17-6-7-2-1-3-11(12(7)20)19(23)24/h1-6,20-21H,(H,18,22)/b17-6-
InChIKeyKGPNEBSDUFHZFL-FMQZQXMHSA-N
MW459.05 g/mol
LogP3.29
Rot. Bonds4

About 3,5-dibromo-4-hydroxy-N-[(Z)-(2-hydroxy-3-nitrophenyl)methylideneamino]benzamide

3,5-dibromo-4-hydroxy-N-[(Z)-(2-hydroxy-3-nitrophenyl)methylideneamino]benzamide (PubChem CID 137076595) has the molecular formula C14H9Br2N3O5 and a molecular weight of 459.05 g/mol. Its IUPAC name is 3,5-dibromo-4-hydroxy-N-[(Z)-(2-hydroxy-3-nitrophenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name3,5-dibromo-4-hydroxy-N-[(Z)-(2-hydroxy-3-nitrophenyl)methylideneamino]benzamide
PubChem CID137076595
Molecular FormulaC14H9Br2N3O5
Molecular Weight459.05 g/mol
Exact Mass456.89
IUPAC Name3,5-dibromo-4-hydroxy-N-[(Z)-(2-hydroxy-3-nitrophenyl)methylideneamino]benzamide
SMILESO=C(N/N=C\c1cccc([N+](=O)[O-])c1O)c1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C14H9Br2N3O5/c15-9-4-8(5-10(16)13(9)21)14(22)18-17-6-7-2-1-3-11(12(7)20)19(23)24/h1-6,20-21H,(H,18,22)/b17-6-
InChIKeyKGPNEBSDUFHZFL-FMQZQXMHSA-N
XLogP3.29
TPSA125.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.05
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

3-bromo-N-[(Z)-(2-hydroxy-3-nitrophenyl)methylideneamino]benzamide
CID 135905938
3,4,5-trihydroxy-N-[(2-hydroxy-3-nitrophenyl)methylideneamino]benzamide
CID 4863381
3-fluoro-N-[(2-hydroxy-3-nitrophenyl)methylideneamino]benzamide
CID 3759979
N-[(Z)-(2-hydroxy-3-nitrophenyl)methylideneamino]-4-nitrobenzamide
CID 137173396
N-[(Z)-(2-hydroxy-3-nitrophenyl)methylideneamino]-3-methoxybenzamide
CID 137076513
N-[(Z)-(2-hydroxy-3-nitrophenyl)methylideneamino]-4-methoxybenzamide
CID 137122813
3,5-dibromo-N-[(Z)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-4-hydroxybenzamide
CID 137173005
N-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]benzamide
CID 135604353
N-[(E)-(2-hydroxy-3-nitrophenyl)methylideneamino]-2-methoxybenzamide
CID 135589445
N-[(2-hydroxy-3-nitrophenyl)methylideneamino]pyridine-2-carboxamide
CID 3707808
2-hydroxy-N-[(E)-(2-hydroxy-3-nitrophenyl)methylideneamino]-2,2-diphenylacetamide
CID 135642279
N-[(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-2-nitrobenzamide
CID 3472596

Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-4-hydroxy-N-[(Z)-(2-hydroxy-3-nitrophenyl)methylideneamino]benzamide?
The IUPAC name of 3,5-dibromo-4-hydroxy-N-[(Z)-(2-hydroxy-3-nitrophenyl)methylideneamino]benzamide (CID 137076595) is 3,5-dibromo-4-hydroxy-N-[(Z)-(2-hydroxy-3-nitrophenyl)methylideneamino]benzamide.
What is the SMILES notation for 3,5-dibromo-4-hydroxy-N-[(Z)-(2-hydroxy-3-nitrophenyl)methylideneamino]benzamide?
The canonical SMILES for 3,5-dibromo-4-hydroxy-N-[(Z)-(2-hydroxy-3-nitrophenyl)methylideneamino]benzamide is O=C(N/N=C\c1cccc([N+](=O)[O-])c1O)c1cc(Br)c(O)c(Br)c1.
What is the InChIKey of 3,5-dibromo-4-hydroxy-N-[(Z)-(2-hydroxy-3-nitrophenyl)methylideneamino]benzamide?
The InChIKey is KGPNEBSDUFHZFL-FMQZQXMHSA-N. The full InChI is InChI=1S/C14H9Br2N3O5/c15-9-4-8(5-10(16)13(9)21)14(22)18-17-6-7-2-1-3-11(12(7)20)19(23)24/h1-6,20-21H,(H,18,22)/b17-6-.
What are the key properties of 3,5-dibromo-4-hydroxy-N-[(Z)-(2-hydroxy-3-nitrophenyl)methylideneamino]benzamide?
3,5-dibromo-4-hydroxy-N-[(Z)-(2-hydroxy-3-nitrophenyl)methylideneamino]benzamide has a molecular weight of 459.05 g/mol, XLogP of 3.29, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-4-hydroxy-N-[(Z)-(2-hydroxy-3-nitrophenyl)methylideneamino]benzamide is sourced from PubChem (CID 137076595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).