3-[[4-[(2,3-dihydroxyphenyl)methylideneamino]-3-nitrophenyl]iminomethyl]benzene-1,2-diol

C20H15N3O6 — CID 3111549

IUPAC3-[[4-[(2,3-dihydroxyphenyl)methylideneamino]-3-nitrophenyl]iminomethyl]benzene-1,2-diol
SMILESO=[N+]([O-])c1cc(/N=C/c2cccc(O)c2O)ccc1/N=C/c1cccc(O)c1O
InChIInChI=1S/C20H15N3O6/c24-17-5-1-3-12(19(17)26)10-21-14-7-8-15(16(9-14)23(28)29)22-11-13-4-2-6-18(25)20(13)27/h1-11,24-27H/b21-10+,22-11+
InChIKeyOIGFCWABERUINT-OIEABDAFSA-N
MW393.36 g/mol
LogP3.92
Rot. Bonds5

About 3-[[4-[(2,3-dihydroxyphenyl)methylideneamino]-3-nitrophenyl]iminomethyl]benzene-1,2-diol

3-[[4-[(2,3-dihydroxyphenyl)methylideneamino]-3-nitrophenyl]iminomethyl]benzene-1,2-diol (PubChem CID 3111549) has the molecular formula C20H15N3O6 and a molecular weight of 393.36 g/mol. Its IUPAC name is 3-[[4-[(2,3-dihydroxyphenyl)methylideneamino]-3-nitrophenyl]iminomethyl]benzene-1,2-diol.

Molecular Properties

Compound Name3-[[4-[(2,3-dihydroxyphenyl)methylideneamino]-3-nitrophenyl]iminomethyl]benzene-1,2-diol
PubChem CID3111549
Molecular FormulaC20H15N3O6
Molecular Weight393.36 g/mol
Exact Mass393.10
IUPAC Name3-[[4-[(2,3-dihydroxyphenyl)methylideneamino]-3-nitrophenyl]iminomethyl]benzene-1,2-diol
SMILESO=[N+]([O-])c1cc(/N=C/c2cccc(O)c2O)ccc1/N=C/c1cccc(O)c1O
InChIInChI=1S/C20H15N3O6/c24-17-5-1-3-12(19(17)26)10-21-14-7-8-15(16(9-14)23(28)29)22-11-13-4-2-6-18(25)20(13)27/h1-11,24-27H/b21-10+,22-11+
InChIKeyOIGFCWABERUINT-OIEABDAFSA-N
XLogP3.92
TPSA148.78 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.36
LogP ≤ 53.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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-nitro-6-[(4-nitrophenyl)iminomethyl]phenol
CID 5159990
2-[(2,4-dimethylphenyl)iminomethyl]-6-nitrophenol
CID 137173262
3-[[2-[2-[(2,3-dihydroxyphenyl)methylideneamino]phenyl]phenyl]iminomethyl]benzene-1,2-diol
CID 1105722
4-chloro-2-[(4-chloro-3-nitrophenyl)iminomethyl]phenol
CID 135595561
4-chloro-2-[(4-fluoro-3-nitrophenyl)iminomethyl]phenol
CID 135595254
2-[(2,3-dihydroxyphenyl)methylideneamino]benzonitrile
CID 717751
2-(methyliminomethyl)-6-nitrophenol
CID 4779353
2-[[5-[(2R)-butan-2-yl]-2-hydroxyphenyl]iminomethyl]-6-nitrophenol
CID 135688136
2-[(2-amino-4,5-dinitrophenyl)iminomethyl]-6-methoxyphenol
CID 136750024
4-chloro-3-[(2-hydroxy-3-nitrophenyl)methylideneamino]benzoic acid
CID 137027268
3-[[4-[4-[(2,3-dihydroxyphenyl)methylideneamino]-3-methylphenyl]-2-methylphenyl]iminomethyl]benzene-1,2-diol
CID 1377771
2-[(4-ethoxyphenyl)iminomethyl]-6-nitrophenol
CID 3429052

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(2,3-dihydroxyphenyl)methylideneamino]-3-nitrophenyl]iminomethyl]benzene-1,2-diol?
The IUPAC name of 3-[[4-[(2,3-dihydroxyphenyl)methylideneamino]-3-nitrophenyl]iminomethyl]benzene-1,2-diol (CID 3111549) is 3-[[4-[(2,3-dihydroxyphenyl)methylideneamino]-3-nitrophenyl]iminomethyl]benzene-1,2-diol.
What is the SMILES notation for 3-[[4-[(2,3-dihydroxyphenyl)methylideneamino]-3-nitrophenyl]iminomethyl]benzene-1,2-diol?
The canonical SMILES for 3-[[4-[(2,3-dihydroxyphenyl)methylideneamino]-3-nitrophenyl]iminomethyl]benzene-1,2-diol is O=[N+]([O-])c1cc(/N=C/c2cccc(O)c2O)ccc1/N=C/c1cccc(O)c1O.
What is the InChIKey of 3-[[4-[(2,3-dihydroxyphenyl)methylideneamino]-3-nitrophenyl]iminomethyl]benzene-1,2-diol?
The InChIKey is OIGFCWABERUINT-OIEABDAFSA-N. The full InChI is InChI=1S/C20H15N3O6/c24-17-5-1-3-12(19(17)26)10-21-14-7-8-15(16(9-14)23(28)29)22-11-13-4-2-6-18(25)20(13)27/h1-11,24-27H/b21-10+,22-11+.
What are the key properties of 3-[[4-[(2,3-dihydroxyphenyl)methylideneamino]-3-nitrophenyl]iminomethyl]benzene-1,2-diol?
3-[[4-[(2,3-dihydroxyphenyl)methylideneamino]-3-nitrophenyl]iminomethyl]benzene-1,2-diol has a molecular weight of 393.36 g/mol, XLogP of 3.92, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(2,3-dihydroxyphenyl)methylideneamino]-3-nitrophenyl]iminomethyl]benzene-1,2-diol is sourced from PubChem (CID 3111549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).