4-fluoro-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]benzamide

C15H12FN3O5 — CID 135591531

IUPAC4-fluoro-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]benzamide
SMILESCOc1cc([N+](=O)[O-])cc(/C=N/NC(=O)c2ccc(F)cc2)c1O
InChIInChI=1S/C15H12FN3O5/c1-24-13-7-12(19(22)23)6-10(14(13)20)8-17-18-15(21)9-2-4-11(16)5-3-9/h2-8,20H,1H3,(H,18,21)/b17-8+
InChIKeyTYRRWMWRGKPFTO-CAOOACKPSA-N
MW333.28 g/mol
LogP2.21
Rot. Bonds5

About 4-fluoro-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]benzamide

4-fluoro-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]benzamide (PubChem CID 135591531) has the molecular formula C15H12FN3O5 and a molecular weight of 333.28 g/mol. Its IUPAC name is 4-fluoro-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]benzamide
PubChem CID135591531
Molecular FormulaC15H12FN3O5
Molecular Weight333.28 g/mol
Exact Mass333.08
IUPAC Name4-fluoro-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]benzamide
SMILESCOc1cc([N+](=O)[O-])cc(/C=N/NC(=O)c2ccc(F)cc2)c1O
InChIInChI=1S/C15H12FN3O5/c1-24-13-7-12(19(22)23)6-10(14(13)20)8-17-18-15(21)9-2-4-11(16)5-3-9/h2-8,20H,1H3,(H,18,21)/b17-8+
InChIKeyTYRRWMWRGKPFTO-CAOOACKPSA-N
XLogP2.21
TPSA114.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.28
LogP ≤ 52.21
H-Bond Donors ≤ 52
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

N'-(4-Hydroxy-3-methoxybenzylidene)-3-nitrobenzohydrazide
CID 86261405
2-cyano-N'-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]acetohydrazide
CID 135439717
N'-(2-Hydroxy-3-methoxybenzylidene)-4-nitrobenzohydrazide
CID 135648354
N'-(3-hydroxy-4-methoxybenzylidene)-3-nitrobenzohydrazide
CID 6868965
N'-(3,4-dimethoxybenzylidene)-3-nitrobenzohydrazide
CID 6894837
N'-[(1E)-(4-hydroxy-3,5-dimethoxyphenyl)methylene]-3-nitrobenzohydrazide
CID 135472787
N'-[(E)-(2-hydroxy-5-nitrophenyl)methylidene]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 135479471
2-hydroxy-N'-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2,2-diphenylacetohydrazide
CID 135613280
N'-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2-phenylacetohydrazide
CID 135466626
Methyl nzenesulfonohydrazide
CID 135433317
N-{4-[(2-{2-hydroxy-5-nitro-3-methoxybenzylidene}hydrazino)carbonyl]phenyl}-4-methylbenzamide
CID 135460507
3,4-dihydroxy-N'-[(E)-(2-hydroxy-5-nitrophenyl)methylidene]benzohydrazide
CID 135403140

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]benzamide?
The IUPAC name of 4-fluoro-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]benzamide (CID 135591531) is 4-fluoro-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]benzamide.
What is the SMILES notation for 4-fluoro-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]benzamide?
The canonical SMILES for 4-fluoro-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]benzamide is COc1cc([N+](=O)[O-])cc(/C=N/NC(=O)c2ccc(F)cc2)c1O.
What is the InChIKey of 4-fluoro-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]benzamide?
The InChIKey is TYRRWMWRGKPFTO-CAOOACKPSA-N. The full InChI is InChI=1S/C15H12FN3O5/c1-24-13-7-12(19(22)23)6-10(14(13)20)8-17-18-15(21)9-2-4-11(16)5-3-9/h2-8,20H,1H3,(H,18,21)/b17-8+.
What are the key properties of 4-fluoro-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]benzamide?
4-fluoro-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]benzamide has a molecular weight of 333.28 g/mol, XLogP of 2.21, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]benzamide is sourced from PubChem (CID 135591531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).