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

C14H8Br3N3O5 — CID 137173005

IUPAC3,5-dibromo-N-[(Z)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-4-hydroxybenzamide
SMILESO=C(N/N=C\c1cc([N+](=O)[O-])cc(Br)c1O)c1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C14H8Br3N3O5/c15-9-2-6(3-10(16)13(9)22)14(23)19-18-5-7-1-8(20(24)25)4-11(17)12(7)21/h1-5,21-22H,(H,19,23)/b18-5-
InChIKeyLAJQTVVPVUAITM-DVZOWYKESA-N
MW537.95 g/mol
LogP4.06
Rot. Bonds4

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

3,5-dibromo-N-[(Z)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-4-hydroxybenzamide (PubChem CID 137173005) has the molecular formula C14H8Br3N3O5 and a molecular weight of 537.95 g/mol. Its IUPAC name is 3,5-dibromo-N-[(Z)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-4-hydroxybenzamide.

Molecular Properties

Compound Name3,5-dibromo-N-[(Z)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-4-hydroxybenzamide
PubChem CID137173005
Molecular FormulaC14H8Br3N3O5
Molecular Weight537.95 g/mol
Exact Mass534.80
IUPAC Name3,5-dibromo-N-[(Z)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-4-hydroxybenzamide
SMILESO=C(N/N=C\c1cc([N+](=O)[O-])cc(Br)c1O)c1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C14H8Br3N3O5/c15-9-2-6(3-10(16)13(9)22)14(23)19-18-5-7-1-8(20(24)25)4-11(17)12(7)21/h1-5,21-22H,(H,19,23)/b18-5-
InChIKeyLAJQTVVPVUAITM-DVZOWYKESA-N
XLogP4.06
TPSA125.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.95
LogP ≤ 54.06
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

4-bromo-N-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]benzamide
CID 4291162
4-acetamido-N-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]benzamide
CID 3630343
[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]urea
CID 135504406
N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-3-methoxybenzamide
CID 137118711
N-[(Z)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-3-(trifluoromethyl)benzamide
CID 137080586
3,5-dibromo-4-hydroxy-N-[(Z)-(2-hydroxy-3-nitrophenyl)methylideneamino]benzamide
CID 137076595
N-[(Z)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-3-(2,5-dimethylpyrrol-1-yl)benzamide
CID 137076615
N-[(Z)-(2-hydroxy-3-methyl-5-nitrophenyl)methylideneamino]benzamide
CID 135554639
N-[(Z)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 137168358
2-(4-bromoanilino)-N-[(Z)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]acetamide
CID 137149865
N-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]pyridine-4-carboxamide
CID 135479212
4-chloro-N-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]benzamide
CID 135579203

Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-N-[(Z)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-4-hydroxybenzamide?
The IUPAC name of 3,5-dibromo-N-[(Z)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-4-hydroxybenzamide (CID 137173005) is 3,5-dibromo-N-[(Z)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-4-hydroxybenzamide.
What is the SMILES notation for 3,5-dibromo-N-[(Z)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-4-hydroxybenzamide?
The canonical SMILES for 3,5-dibromo-N-[(Z)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-4-hydroxybenzamide is O=C(N/N=C\c1cc([N+](=O)[O-])cc(Br)c1O)c1cc(Br)c(O)c(Br)c1.
What is the InChIKey of 3,5-dibromo-N-[(Z)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-4-hydroxybenzamide?
The InChIKey is LAJQTVVPVUAITM-DVZOWYKESA-N. The full InChI is InChI=1S/C14H8Br3N3O5/c15-9-2-6(3-10(16)13(9)22)14(23)19-18-5-7-1-8(20(24)25)4-11(17)12(7)21/h1-5,21-22H,(H,19,23)/b18-5-.
What are the key properties of 3,5-dibromo-N-[(Z)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-4-hydroxybenzamide?
3,5-dibromo-N-[(Z)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-4-hydroxybenzamide has a molecular weight of 537.95 g/mol, XLogP of 4.06, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-N-[(Z)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-4-hydroxybenzamide is sourced from PubChem (CID 137173005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).