5-bromo-2-hydroxy-N-[(E)-[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]benzamide

C19H14BrN3O5 — CID 96869284

IUPAC5-bromo-2-hydroxy-N-[(E)-[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]benzamide
SMILESCc1ccc(-c2ccc(/C=N/NC(=O)c3cc(Br)ccc3O)o2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H14BrN3O5/c1-11-2-3-12(8-16(11)23(26)27)18-7-5-14(28-18)10-21-22-19(25)15-9-13(20)4-6-17(15)24/h2-10,24H,1H3,(H,22,25)/b21-10+
InChIKeyPIZPGXPZDJZASF-UFFVCSGVSA-N
MW444.24 g/mol
LogP4.40
Rot. Bonds5

About 5-bromo-2-hydroxy-N-[(E)-[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]benzamide

5-bromo-2-hydroxy-N-[(E)-[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]benzamide (PubChem CID 96869284) has the molecular formula C19H14BrN3O5 and a molecular weight of 444.24 g/mol. Its IUPAC name is 5-bromo-2-hydroxy-N-[(E)-[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]benzamide.

Molecular Properties

Compound Name5-bromo-2-hydroxy-N-[(E)-[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]benzamide
PubChem CID96869284
Molecular FormulaC19H14BrN3O5
Molecular Weight444.24 g/mol
Exact Mass443.01
IUPAC Name5-bromo-2-hydroxy-N-[(E)-[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]benzamide
SMILESCc1ccc(-c2ccc(/C=N/NC(=O)c3cc(Br)ccc3O)o2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H14BrN3O5/c1-11-2-3-12(8-16(11)23(26)27)18-7-5-14(28-18)10-21-22-19(25)15-9-13(20)4-6-17(15)24/h2-10,24H,1H3,(H,22,25)/b21-10+
InChIKeyPIZPGXPZDJZASF-UFFVCSGVSA-N
XLogP4.40
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.24
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

5-bromo-N-[(Z)-[5-(3-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-2-hydroxybenzamide
CID 126148387
2-bromo-N-[(E)-[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 17245307
N-[(Z)-[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]naphthalene-1-carboxamide
CID 126183671
4-[5-[(E)-[(5-bromo-2-hydroxybenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 96892435
N,N'-bis[(Z)-[5-(4-hydroxy-3-nitrophenyl)furan-2-yl]methylideneamino]oxamide
CID 135708521
N-[(E)-[5-(4-bromo-2-nitrophenyl)furan-2-yl]methylideneamino]-2-methylbenzamide
CID 19060929
methyl 3-[5-[(E)-[(5-bromo-2-hydroxybenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate
CID 98089013
5-bromo-N-[(E)-(5-bromofuran-2-yl)methylideneamino]-2-hydroxybenzamide
CID 96892276
N-[(E)-[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]-2-hydroxy-5-nitrobenzamide
CID 96892341
2-chloro-5-[5-[(Z)-[(2-hydroxy-5-nitrobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 126053844
1-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]-3-phenylthiourea
CID 1209484
2-chloro-4-[5-[(Z)-[(2-hydroxy-5-nitrobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 126050897

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-hydroxy-N-[(E)-[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]benzamide?
The IUPAC name of 5-bromo-2-hydroxy-N-[(E)-[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]benzamide (CID 96869284) is 5-bromo-2-hydroxy-N-[(E)-[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]benzamide.
What is the SMILES notation for 5-bromo-2-hydroxy-N-[(E)-[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]benzamide?
The canonical SMILES for 5-bromo-2-hydroxy-N-[(E)-[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]benzamide is Cc1ccc(-c2ccc(/C=N/NC(=O)c3cc(Br)ccc3O)o2)cc1[N+](=O)[O-].
What is the InChIKey of 5-bromo-2-hydroxy-N-[(E)-[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]benzamide?
The InChIKey is PIZPGXPZDJZASF-UFFVCSGVSA-N. The full InChI is InChI=1S/C19H14BrN3O5/c1-11-2-3-12(8-16(11)23(26)27)18-7-5-14(28-18)10-21-22-19(25)15-9-13(20)4-6-17(15)24/h2-10,24H,1H3,(H,22,25)/b21-10+.
What are the key properties of 5-bromo-2-hydroxy-N-[(E)-[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]benzamide?
5-bromo-2-hydroxy-N-[(E)-[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]benzamide has a molecular weight of 444.24 g/mol, XLogP of 4.40, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-hydroxy-N-[(E)-[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]benzamide is sourced from PubChem (CID 96869284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).