4-nitro-2-[(4-nitrophenyl)methylideneamino]phenol

C13H9N3O5 — CID 4006870

IUPAC4-nitro-2-[(4-nitrophenyl)methylideneamino]phenol
SMILESO=[N+]([O-])c1ccc(/C=N/c2cc([N+](=O)[O-])ccc2O)cc1
InChIInChI=1S/C13H9N3O5/c17-13-6-5-11(16(20)21)7-12(13)14-8-9-1-3-10(4-2-9)15(18)19/h1-8,17H/b14-8+
InChIKeyUXHXTWHGHTYXCL-RIYZIHGNSA-N
MW287.23 g/mol
LogP2.96
Rot. Bonds4

About 4-nitro-2-[(4-nitrophenyl)methylideneamino]phenol

4-nitro-2-[(4-nitrophenyl)methylideneamino]phenol (PubChem CID 4006870) has the molecular formula C13H9N3O5 and a molecular weight of 287.23 g/mol. Its IUPAC name is 4-nitro-2-[(4-nitrophenyl)methylideneamino]phenol.

Molecular Properties

Compound Name4-nitro-2-[(4-nitrophenyl)methylideneamino]phenol
PubChem CID4006870
Molecular FormulaC13H9N3O5
Molecular Weight287.23 g/mol
Exact Mass287.05
IUPAC Name4-nitro-2-[(4-nitrophenyl)methylideneamino]phenol
SMILESO=[N+]([O-])c1ccc(/C=N/c2cc([N+](=O)[O-])ccc2O)cc1
InChIInChI=1S/C13H9N3O5/c17-13-6-5-11(16(20)21)7-12(13)14-8-9-1-3-10(4-2-9)15(18)19/h1-8,17H/b14-8+
InChIKeyUXHXTWHGHTYXCL-RIYZIHGNSA-N
XLogP2.96
TPSA118.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.23
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_phenol_A(3)', '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

2-[(4-methylphenyl)methylideneamino]-4-nitrophenol
CID 690997
2-[2-hydroxy-5-[(4-nitrophenyl)methylideneamino]phenyl]-4-[(4-nitrophenyl)methylideneamino]phenol
CID 71362397
2-[[5-(hydroxymethyl)furan-2-yl]methylideneamino]-4-nitrophenol
CID 54122330
4-[(2-methoxy-5-nitrophenyl)iminomethyl]phenol
CID 693735
2-(anthracen-9-ylmethylideneamino)-4-nitrophenol
CID 932237
2-(methylideneamino)-4-nitrophenol
CID 153394573
2-[[2-hydroxy-5-[4-hydroxy-3-[(2-hydroxy-5-nitrophenyl)methylideneamino]phenyl]sulfonylphenyl]iminomethyl]-4-nitrophenol
CID 3683994
dichlorotitanium;4-nitro-2-(pyrrol-1-id-2-ylmethylideneamino)phenol
CID 59235478
4-ethyl-2-[(3-nitrophenyl)methylideneamino]phenol
CID 690293
2-[(2-hydroxy-5-nitrophenyl)iminomethyl]-3,5-dimethoxyphenol
CID 135963051
2-[[(E)-3-(4-nitrophenyl)prop-2-enylidene]amino]-4-phenylphenol
CID 6245849
2-[(2,4-dinitrophenyl)methylideneamino]phenol
CID 102417808

Frequently Asked Questions

What is the IUPAC name of 4-nitro-2-[(4-nitrophenyl)methylideneamino]phenol?
The IUPAC name of 4-nitro-2-[(4-nitrophenyl)methylideneamino]phenol (CID 4006870) is 4-nitro-2-[(4-nitrophenyl)methylideneamino]phenol.
What is the SMILES notation for 4-nitro-2-[(4-nitrophenyl)methylideneamino]phenol?
The canonical SMILES for 4-nitro-2-[(4-nitrophenyl)methylideneamino]phenol is O=[N+]([O-])c1ccc(/C=N/c2cc([N+](=O)[O-])ccc2O)cc1.
What is the InChIKey of 4-nitro-2-[(4-nitrophenyl)methylideneamino]phenol?
The InChIKey is UXHXTWHGHTYXCL-RIYZIHGNSA-N. The full InChI is InChI=1S/C13H9N3O5/c17-13-6-5-11(16(20)21)7-12(13)14-8-9-1-3-10(4-2-9)15(18)19/h1-8,17H/b14-8+.
What are the key properties of 4-nitro-2-[(4-nitrophenyl)methylideneamino]phenol?
4-nitro-2-[(4-nitrophenyl)methylideneamino]phenol has a molecular weight of 287.23 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-2-[(4-nitrophenyl)methylideneamino]phenol is sourced from PubChem (CID 4006870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).