4-[(E)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-2-nitrophenol

C14H11N5O3 — CID 135645019

IUPAC4-[(E)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-2-nitrophenol
SMILESO=[N+]([O-])c1cc(/C=N/Nc2nc3ccccc3[nH]2)ccc1O
InChIInChI=1S/C14H11N5O3/c20-13-6-5-9(7-12(13)19(21)22)8-15-18-14-16-10-3-1-2-4-11(10)17-14/h1-8,20H,(H2,16,17,18)/b15-8+
InChIKeyZWIOFXDTZIYXGN-OVCLIPMQSA-N
MW297.27 g/mol
LogP2.62
Rot. Bonds4

About 4-[(E)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-2-nitrophenol

4-[(E)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-2-nitrophenol (PubChem CID 135645019) has the molecular formula C14H11N5O3 and a molecular weight of 297.27 g/mol. Its IUPAC name is 4-[(E)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-2-nitrophenol.

Molecular Properties

Compound Name4-[(E)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-2-nitrophenol
PubChem CID135645019
Molecular FormulaC14H11N5O3
Molecular Weight297.27 g/mol
Exact Mass297.09
IUPAC Name4-[(E)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-2-nitrophenol
SMILESO=[N+]([O-])c1cc(/C=N/Nc2nc3ccccc3[nH]2)ccc1O
InChIInChI=1S/C14H11N5O3/c20-13-6-5-9(7-12(13)19(21)22)8-15-18-14-16-10-3-1-2-4-11(10)17-14/h1-8,20H,(H2,16,17,18)/b15-8+
InChIKeyZWIOFXDTZIYXGN-OVCLIPMQSA-N
XLogP2.62
TPSA116.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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

4-{(E)-[2-(1H-benzimidazol-2-yl)hydrazinylidene]methyl}-6-nitrobenzene-1,3-diol
CID 135497940
2-(2-Hydroxy-5-nitro-phenyl)-1H-benzoimidazole-5-carboxamidine
CID 135407736
{amino[2-(2-hydroxy-5-nitrophenyl)-1H-1,3-benzodiazol-5-yl]methylidene}azanium
CID 135559079
2-[(1H-benzimidazol-2-ylhydrazinylidene)methyl]-6-prop-2-enylphenol
CID 2882469
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
2-[(E)-(1H-3,1-benzimidazol-3-ium-1-ylimino)methyl]-4-nitrophenolate
CID 135521443
3,5-di-tert-butyl-4-hydroxybenzaldehyde 1H-benzimidazol-2-ylhydrazone
CID 135468050
Cambridge id 5844967
CID 5291678
N-[(E)-(4-hydroxyphenyl)methylideneamino]-1H-benzimidazole-2-carboxamide
CID 145976605
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

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-2-nitrophenol?
The IUPAC name of 4-[(E)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-2-nitrophenol (CID 135645019) is 4-[(E)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-2-nitrophenol.
What is the SMILES notation for 4-[(E)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-2-nitrophenol?
The canonical SMILES for 4-[(E)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-2-nitrophenol is O=[N+]([O-])c1cc(/C=N/Nc2nc3ccccc3[nH]2)ccc1O.
What is the InChIKey of 4-[(E)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-2-nitrophenol?
The InChIKey is ZWIOFXDTZIYXGN-OVCLIPMQSA-N. The full InChI is InChI=1S/C14H11N5O3/c20-13-6-5-9(7-12(13)19(21)22)8-15-18-14-16-10-3-1-2-4-11(10)17-14/h1-8,20H,(H2,16,17,18)/b15-8+.
What are the key properties of 4-[(E)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-2-nitrophenol?
4-[(E)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-2-nitrophenol has a molecular weight of 297.27 g/mol, XLogP of 2.62, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-2-nitrophenol is sourced from PubChem (CID 135645019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).