4-[(E)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-6-nitrobenzene-1,3-diol

C14H11N5O4 — CID 135497940

IUPAC4-[(E)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-6-nitrobenzene-1,3-diol
SMILESO=[N+]([O-])c1cc(/C=N/Nc2nc3ccccc3[nH]2)c(O)cc1O
InChIInChI=1S/C14H11N5O4/c20-12-6-13(21)11(19(22)23)5-8(12)7-15-18-14-16-9-3-1-2-4-10(9)17-14/h1-7,20-21H,(H2,16,17,18)/b15-7+
InChIKeyXEZBAUXNVJCZGE-VIZOYTHASA-N
MW313.27 g/mol
LogP2.33
Rot. Bonds4

About 4-[(E)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-6-nitrobenzene-1,3-diol

4-[(E)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-6-nitrobenzene-1,3-diol (PubChem CID 135497940) has the molecular formula C14H11N5O4 and a molecular weight of 313.27 g/mol. Its IUPAC name is 4-[(E)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-6-nitrobenzene-1,3-diol.

Molecular Properties

Compound Name4-[(E)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-6-nitrobenzene-1,3-diol
PubChem CID135497940
Molecular FormulaC14H11N5O4
Molecular Weight313.27 g/mol
Exact Mass313.08
IUPAC Name4-[(E)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-6-nitrobenzene-1,3-diol
SMILESO=[N+]([O-])c1cc(/C=N/Nc2nc3ccccc3[nH]2)c(O)cc1O
InChIInChI=1S/C14H11N5O4/c20-12-6-13(21)11(19(22)23)5-8(12)7-15-18-14-16-9-3-1-2-4-10(9)17-14/h1-7,20-21H,(H2,16,17,18)/b15-7+
InChIKeyXEZBAUXNVJCZGE-VIZOYTHASA-N
XLogP2.33
TPSA136.67 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.27
LogP ≤ 52.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', '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-(2-Hydroxy-3-nitro-phenyl)-1H-benzoimidazole-5-carboxamidine
CID 135475618
2-{(E)-[2-(1H-benzimidazol-2-yl)hydrazinylidene]methyl}-4-nitrophenol
CID 135497968
4-{(E)-[2-(1H-benzimidazol-2-yl)hydrazinylidene]methyl}-2-nitrophenol
CID 135645019
6-({[2-(4-Fluorophenyl)-1H-benzimidazol-6-yl]amino}methylidene)-2,4-dinitrocyclohexa-2,4-dien-1-one
CID 5202283
2-[[3-(1H-benzimidazol-2-yl)-4-hydroxyphenyl]iminomethyl]-6-nitrophenol
CID 3451538
6-{(1E)-2-[4-(5-aminobenzimidazol-2-yl)phenyl]-2-azavinyl}-2,4-dinitrophenol
CID 3949666
4-[(E)-[(2-hydroxy-3-nitrophenyl)methylidene]amino]-2-(5-methyl-1H-1,3-benzodiazol-2-yl)phenol
CID 4652249
2,4-bisnitro-6-{[(2-phenyl-1H-benzimidazol-6-yl)imino]methyl}phenol
CID 4128535
4-{(E)-[2-(1H-benzimidazol-2-yl)hydrazinylidene]methyl}benzene-1,3-diol
CID 135547152
2,4-Dihydroxybenzaldehyde 1-(1-methyl-1H-1,3-benzimidazol-2-YL)hydrazone
CID 135579380
2-[(2E)-2-(4-methoxy-3-nitrobenzylidene)hydrazinyl]-1H-benzimidazole
CID 9652170
4-(1H-benzimidazol-2-yl)-6-nitrosobenzene-1,3-diol
CID 139224611

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-6-nitrobenzene-1,3-diol?
The IUPAC name of 4-[(E)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-6-nitrobenzene-1,3-diol (CID 135497940) is 4-[(E)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-6-nitrobenzene-1,3-diol.
What is the SMILES notation for 4-[(E)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-6-nitrobenzene-1,3-diol?
The canonical SMILES for 4-[(E)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-6-nitrobenzene-1,3-diol is O=[N+]([O-])c1cc(/C=N/Nc2nc3ccccc3[nH]2)c(O)cc1O.
What is the InChIKey of 4-[(E)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-6-nitrobenzene-1,3-diol?
The InChIKey is XEZBAUXNVJCZGE-VIZOYTHASA-N. The full InChI is InChI=1S/C14H11N5O4/c20-12-6-13(21)11(19(22)23)5-8(12)7-15-18-14-16-9-3-1-2-4-10(9)17-14/h1-7,20-21H,(H2,16,17,18)/b15-7+.
What are the key properties of 4-[(E)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-6-nitrobenzene-1,3-diol?
4-[(E)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-6-nitrobenzene-1,3-diol has a molecular weight of 313.27 g/mol, XLogP of 2.33, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-6-nitrobenzene-1,3-diol is sourced from PubChem (CID 135497940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).