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

C15H12N4O7 — CID 135715904

IUPACN-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-nitrobenzamide
SMILESCOc1cc([N+](=O)[O-])cc(/C=N/NC(=O)c2ccccc2[N+](=O)[O-])c1O
InChIInChI=1S/C15H12N4O7/c1-26-13-7-10(18(22)23)6-9(14(13)20)8-16-17-15(21)11-4-2-3-5-12(11)19(24)25/h2-8,20H,1H3,(H,17,21)/b16-8+
InChIKeyWHQWRBWDKDMAIU-LZYBPNLTSA-N
MW360.28 g/mol
LogP1.98
Rot. Bonds6

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

N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-nitrobenzamide (PubChem CID 135715904) 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]-2-nitrobenzamide.

Molecular Properties

Compound NameN-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-nitrobenzamide
PubChem CID135715904
Molecular FormulaC15H12N4O7
Molecular Weight360.28 g/mol
Exact Mass360.07
IUPAC NameN-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-nitrobenzamide
SMILESCOc1cc([N+](=O)[O-])cc(/C=N/NC(=O)c2ccccc2[N+](=O)[O-])c1O
InChIInChI=1S/C15H12N4O7/c1-26-13-7-10(18(22)23)6-9(14(13)20)8-16-17-15(21)11-4-2-3-5-12(11)19(24)25/h2-8,20H,1H3,(H,17,21)/b16-8+
InChIKeyWHQWRBWDKDMAIU-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

LASSBio-881
CID 135779789
N'-(4-Hydroxy-3-methoxybenzylidene)-3-nitrobenzohydrazide
CID 86261405
2-cyano-N'-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]acetohydrazide
CID 135439717
N'-{3-ethoxy-2-hydroxy-5-nitrobenzylidene}-5-methyl-3-phenyl-4-isoxazolecarbohydrazide
CID 135489041
2-[(2E)-2-(2-hydroxy-3-methoxybenzylidene)hydrazino]benzoic acid
CID 135683923
N'-(2-Hydroxy-3-methoxybenzylidene)-4-nitrobenzohydrazide
CID 135648354
N'-(3-hydroxy-4-methoxybenzylidene)-3-nitrobenzohydrazide
CID 6868965
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

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-nitrobenzamide?
The IUPAC name of N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-nitrobenzamide (CID 135715904) is N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-nitrobenzamide.
What is the SMILES notation for N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-nitrobenzamide?
The canonical SMILES for N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-nitrobenzamide is COc1cc([N+](=O)[O-])cc(/C=N/NC(=O)c2ccccc2[N+](=O)[O-])c1O.
What is the InChIKey of N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-nitrobenzamide?
The InChIKey is WHQWRBWDKDMAIU-LZYBPNLTSA-N. The full InChI is InChI=1S/C15H12N4O7/c1-26-13-7-10(18(22)23)6-9(14(13)20)8-16-17-15(21)11-4-2-3-5-12(11)19(24)25/h2-8,20H,1H3,(H,17,21)/b16-8+.
What are the key properties of N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-nitrobenzamide?
N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-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]-2-nitrobenzamide is sourced from PubChem (CID 135715904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).