N-[4-[[(E)-(3-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]-3-nitrobenzamide

C21H16N4O5 — CID 46496335

IUPACN-[4-[[(E)-(3-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]-3-nitrobenzamide
SMILESO=C(N/N=C/c1cccc(O)c1)c1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C21H16N4O5/c26-19-6-1-3-14(11-19)13-22-24-21(28)15-7-9-17(10-8-15)23-20(27)16-4-2-5-18(12-16)25(29)30/h1-13,26H,(H,23,27)(H,24,28)/b22-13+
InChIKeyRZRLAAXGGSJAGU-LPYMAVHISA-N
MW404.38 g/mol
LogP3.32
Rot. Bonds6

About N-[4-[[(E)-(3-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]-3-nitrobenzamide

N-[4-[[(E)-(3-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]-3-nitrobenzamide (PubChem CID 46496335) has the molecular formula C21H16N4O5 and a molecular weight of 404.38 g/mol. Its IUPAC name is N-[4-[[(E)-(3-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[4-[[(E)-(3-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]-3-nitrobenzamide
PubChem CID46496335
Molecular FormulaC21H16N4O5
Molecular Weight404.38 g/mol
Exact Mass404.11
IUPAC NameN-[4-[[(E)-(3-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]-3-nitrobenzamide
SMILESO=C(N/N=C/c1cccc(O)c1)c1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C21H16N4O5/c26-19-6-1-3-14(11-19)13-22-24-21(28)15-7-9-17(10-8-15)23-20(27)16-4-2-5-18(12-16)25(29)30/h1-13,26H,(H,23,27)(H,24,28)/b22-13+
InChIKeyRZRLAAXGGSJAGU-LPYMAVHISA-N
XLogP3.32
TPSA133.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.38
LogP ≤ 53.32
H-Bond Donors ≤ 53
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

N-(4-{[2-(3-hydroxybenzylidene)hydrazino]carbonyl}phenyl)cyclohexanecarboxamide
CID 6875721
Benzamide, 4-methyl-N-[3-(4-hydroxybenzylidenhydrazinocarbonyl)phenyl]-
CID 135419955
N'-(2-hydroxy-5-nitrobenzylidene)-4-nitrobenzohydrazide
CID 86261394
4-[2-(3-hydroxybenzylidene)hydrazino]-3-nitro-N-(4-methylphenyl)benzamide
CID 9648076
N'-[4-(diethylamino)-2-hydroxybenzylidene]-4-nitrobenzohydrazide
CID 135400305
N'-(2-hydroxy-5-nitrobenzylidene)-3-(2-oxo-1-pyrrolidinyl)benzohydrazide
CID 135421588
4-[2-(2-hydroxybenzylidene)hydrazino]-3-nitro-N-(2-methylphenyl)benzamide
CID 135489027
3-{N'-[(E)-(2-Hydroxy-5-nitrophenyl)methylidene]hydrazinecarbonyl}-N-(4-methylphenyl)propanamide
CID 135497967
3-Chloro-N-(3-{N'-[(E)-(2-hydroxy-5-nitrophenyl)methylidene]hydrazinecarbonyl}phenyl)benzamide
CID 135616997
N'-(2-hydroxybenzylidene)-4-nitrobenzohydrazide
CID 135400288
N'-(4-hydroxybenzylidene)-4-nitrobenzohydrazide
CID 135458762
N-[(2-hydroxy-5-nitrophenyl)methylideneamino]-4-(propanoylamino)benzamide
CID 4509211

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(E)-(3-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]-3-nitrobenzamide?
The IUPAC name of N-[4-[[(E)-(3-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]-3-nitrobenzamide (CID 46496335) is N-[4-[[(E)-(3-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]-3-nitrobenzamide.
What is the SMILES notation for N-[4-[[(E)-(3-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]-3-nitrobenzamide?
The canonical SMILES for N-[4-[[(E)-(3-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]-3-nitrobenzamide is O=C(N/N=C/c1cccc(O)c1)c1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-[4-[[(E)-(3-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]-3-nitrobenzamide?
The InChIKey is RZRLAAXGGSJAGU-LPYMAVHISA-N. The full InChI is InChI=1S/C21H16N4O5/c26-19-6-1-3-14(11-19)13-22-24-21(28)15-7-9-17(10-8-15)23-20(27)16-4-2-5-18(12-16)25(29)30/h1-13,26H,(H,23,27)(H,24,28)/b22-13+.
What are the key properties of N-[4-[[(E)-(3-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]-3-nitrobenzamide?
N-[4-[[(E)-(3-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]-3-nitrobenzamide has a molecular weight of 404.38 g/mol, XLogP of 3.32, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(E)-(3-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]-3-nitrobenzamide is sourced from PubChem (CID 46496335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).