4-nitro-2-(3-nitrobenzenecarboximidoyl)phenol

C13H9N3O5 — CID 135580954

IUPAC4-nitro-2-(3-nitrobenzenecarboximidoyl)phenol
SMILES[H]/N=C(\c1cccc([N+](=O)[O-])c1)c1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C13H9N3O5/c14-13(8-2-1-3-9(6-8)15(18)19)11-7-10(16(20)21)4-5-12(11)17/h1-7,14,17H/b14-13+
InChIKeyJYYAXPZHYBVJQD-BUHFOSPRSA-N
MW287.23 g/mol
LogP2.62
Rot. Bonds4

About 4-nitro-2-(3-nitrobenzenecarboximidoyl)phenol

4-nitro-2-(3-nitrobenzenecarboximidoyl)phenol (PubChem CID 135580954) has the molecular formula C13H9N3O5 and a molecular weight of 287.23 g/mol. Its IUPAC name is 4-nitro-2-(3-nitrobenzenecarboximidoyl)phenol.

Molecular Properties

Compound Name4-nitro-2-(3-nitrobenzenecarboximidoyl)phenol
PubChem CID135580954
Molecular FormulaC13H9N3O5
Molecular Weight287.23 g/mol
Exact Mass287.05
IUPAC Name4-nitro-2-(3-nitrobenzenecarboximidoyl)phenol
SMILES[H]/N=C(\c1cccc([N+](=O)[O-])c1)c1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C13H9N3O5/c14-13(8-2-1-3-9(6-8)15(18)19)11-7-10(16(20)21)4-5-12(11)17/h1-7,14,17H/b14-13+
InChIKeyJYYAXPZHYBVJQD-BUHFOSPRSA-N
XLogP2.62
TPSA130.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.23
LogP ≤ 52.62
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

3-(2-fluoro-5-nitrobenzenecarboximidoyl)benzene-1,2-diol
CID 135580942
[3-(2-hydroxy-5-nitrobenzoyl)-5-nitrophenyl]-(2-hydroxy-5-nitrophenyl)methanone
CID 166446115
N'-benzoyl-2-hydroxy-5-nitrobenzohydrazide
CID 3351512
3-(benzenecarboximidoyl)-5-nitro-1-benzofuran-2-ol
CID 135687010
1-(2-hydroxy-5-nitrophenyl)ethanethione
CID 136728864
1-(3-nitrophenyl)ethenol
CID 12600881
3-nitrobenzoyl iodide
CID 87511250
2-chloro-1-(3-nitrophenyl)ethanone
CID 7437
N-(2-benzamidoethyl)-2-hydroxy-5-nitrobenzamide
CID 72707126
2-hydroxy-4-(3-nitrophenyl)benzonitrile
CID 53219988
(9-methyl-6-nitrocarbazol-3-yl)-(2-methylphenyl)methanimine
CID 90305167
(3-nitrobenzoyl) 3-nitrobenzoate
CID 11001597

Frequently Asked Questions

What is the IUPAC name of 4-nitro-2-(3-nitrobenzenecarboximidoyl)phenol?
The IUPAC name of 4-nitro-2-(3-nitrobenzenecarboximidoyl)phenol (CID 135580954) is 4-nitro-2-(3-nitrobenzenecarboximidoyl)phenol.
What is the SMILES notation for 4-nitro-2-(3-nitrobenzenecarboximidoyl)phenol?
The canonical SMILES for 4-nitro-2-(3-nitrobenzenecarboximidoyl)phenol is [H]/N=C(\c1cccc([N+](=O)[O-])c1)c1cc([N+](=O)[O-])ccc1O.
What is the InChIKey of 4-nitro-2-(3-nitrobenzenecarboximidoyl)phenol?
The InChIKey is JYYAXPZHYBVJQD-BUHFOSPRSA-N. The full InChI is InChI=1S/C13H9N3O5/c14-13(8-2-1-3-9(6-8)15(18)19)11-7-10(16(20)21)4-5-12(11)17/h1-7,14,17H/b14-13+.
What are the key properties of 4-nitro-2-(3-nitrobenzenecarboximidoyl)phenol?
4-nitro-2-(3-nitrobenzenecarboximidoyl)phenol has a molecular weight of 287.23 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-2-(3-nitrobenzenecarboximidoyl)phenol is sourced from PubChem (CID 135580954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).