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

C15H12N4O7 — CID 136712197

IUPACN-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-nitrobenzamide
SMILESCOc1cc([N+](=O)[O-])cc(/C=N/NC(=O)c2ccc([N+](=O)[O-])cc2)c1O
InChIInChI=1S/C15H12N4O7/c1-26-13-7-12(19(24)25)6-10(14(13)20)8-16-17-15(21)9-2-4-11(5-3-9)18(22)23/h2-8,20H,1H3,(H,17,21)/b16-8+
InChIKeyAPWMIBJAENJRKB-LZYBPNLTSA-N
MW360.28 g/mol
LogP1.98
Rot. Bonds6

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

N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-nitrobenzamide (PubChem CID 136712197) has the molecular formula C15H12N4O7 and a molecular weight of 360.28 g/mol. Its IUPAC name is N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-nitrobenzamide
PubChem CID136712197
Molecular FormulaC15H12N4O7
Molecular Weight360.28 g/mol
Exact Mass360.07
IUPAC NameN-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-nitrobenzamide
SMILESCOc1cc([N+](=O)[O-])cc(/C=N/NC(=O)c2ccc([N+](=O)[O-])cc2)c1O
InChIInChI=1S/C15H12N4O7/c1-26-13-7-12(19(24)25)6-10(14(13)20)8-16-17-15(21)9-2-4-11(5-3-9)18(22)23/h2-8,20H,1H3,(H,17,21)/b16-8+
InChIKeyAPWMIBJAENJRKB-LZYBPNLTSA-N
XLogP1.98
TPSA157.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.28
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-pyrrolidin-1-ylbenzamide
CID 135818924
N-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-6-methylpyridine-3-carboxamide
CID 3616787
2-chloro-N-[4-[[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]carbamoyl]phenyl]benzamide
CID 3923185
N-[(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-4-nitrobenzamide
CID 3623304
N-[(E)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-4-nitrobenzamide
CID 110506679
2-amino-N-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]benzamide
CID 136926351
N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-(2-methyl-5-phenylpyrrol-1-yl)benzamide
CID 137173958
N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-nitrobenzamide
CID 3983517
N-[(3,4-dimethoxyphenyl)methylideneamino]-4-nitrobenzamide
CID 771719
N-[(2-methoxyphenyl)methylideneamino]-3,5-dinitrobenzamide
CID 3090224
N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2,4-dimethyl-1,3-thiazole-5-carboxamide
CID 136733452
4-bromo-N-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]benzamide
CID 4291162

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-nitrobenzamide?
The IUPAC name of N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-nitrobenzamide (CID 136712197) is N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-nitrobenzamide.
What is the SMILES notation for N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-nitrobenzamide?
The canonical SMILES for N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-nitrobenzamide is COc1cc([N+](=O)[O-])cc(/C=N/NC(=O)c2ccc([N+](=O)[O-])cc2)c1O.
What is the InChIKey of N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-nitrobenzamide?
The InChIKey is APWMIBJAENJRKB-LZYBPNLTSA-N. The full InChI is InChI=1S/C15H12N4O7/c1-26-13-7-12(19(24)25)6-10(14(13)20)8-16-17-15(21)9-2-4-11(5-3-9)18(22)23/h2-8,20H,1H3,(H,17,21)/b16-8+.
What are the key properties of N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-nitrobenzamide?
N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-nitrobenzamide has a molecular weight of 360.28 g/mol, XLogP of 1.98, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-nitrobenzamide is sourced from PubChem (CID 136712197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).