2-[(E)-benzimidazol-1-yliminomethyl]-4-nitrophenol

C14H10N4O3 — CID 135521443

IUPAC2-[(E)-benzimidazol-1-yliminomethyl]-4-nitrophenol
SMILESO=[N+]([O-])c1ccc(O)c(/C=N/n2cnc3ccccc32)c1
InChIInChI=1S/C14H10N4O3/c19-14-6-5-11(18(20)21)7-10(14)8-16-17-9-15-12-3-1-2-4-13(12)17/h1-9,19H/b16-8+
InChIKeyNWCCPXKNWSXKJM-LZYBPNLTSA-N
MW282.26 g/mol
LogP2.53
Rot. Bonds3

About 2-[(E)-benzimidazol-1-yliminomethyl]-4-nitrophenol

2-[(E)-benzimidazol-1-yliminomethyl]-4-nitrophenol (PubChem CID 135521443) has the molecular formula C14H10N4O3 and a molecular weight of 282.26 g/mol. Its IUPAC name is 2-[(E)-benzimidazol-1-yliminomethyl]-4-nitrophenol.

Molecular Properties

Compound Name2-[(E)-benzimidazol-1-yliminomethyl]-4-nitrophenol
PubChem CID135521443
Molecular FormulaC14H10N4O3
Molecular Weight282.26 g/mol
Exact Mass282.08
IUPAC Name2-[(E)-benzimidazol-1-yliminomethyl]-4-nitrophenol
SMILESO=[N+]([O-])c1ccc(O)c(/C=N/n2cnc3ccccc32)c1
InChIInChI=1S/C14H10N4O3/c19-14-6-5-11(18(20)21)7-10(14)8-16-17-9-15-12-3-1-2-4-13(12)17/h1-9,19H/b16-8+
InChIKeyNWCCPXKNWSXKJM-LZYBPNLTSA-N
XLogP2.53
TPSA93.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.26
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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

(E)-2-(((2-(hydroxymethyl)-1H-benzo[d]imidazol-1-yl)imino)methyl)-4-nitrophenol
CID 135630185
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-{(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
2-{(E)-[(1-ethyl-1H-benzimidazol-2-yl)imino]methyl}phenol
CID 135641157
4-nitro-2-{(E)-[(2-phenyl-1H-benzimidazol-6-yl)imino]methyl}phenol
CID 4557151
2-[(E)-(1H-3,1-benzimidazol-3-ium-1-ylimino)methyl]-4-bromophenolate
CID 135513625
4-Nitro-2-{2-phenylpyrazolo[1,5-A]pyrimidin-7-YL}phenol
CID 135750241
4-nitro-2-[(E)-(quinoxalin-2-ylhydrazinylidene)methyl]phenol
CID 136249386
1-(4-fluorophenyl)-5-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]imidazole-4-carbonitrile
CID 162657190
2-{[(1-propyl-1H-benzimidazol-2-yl)imino]methyl}phenol
CID 135476870

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-benzimidazol-1-yliminomethyl]-4-nitrophenol?
The IUPAC name of 2-[(E)-benzimidazol-1-yliminomethyl]-4-nitrophenol (CID 135521443) is 2-[(E)-benzimidazol-1-yliminomethyl]-4-nitrophenol.
What is the SMILES notation for 2-[(E)-benzimidazol-1-yliminomethyl]-4-nitrophenol?
The canonical SMILES for 2-[(E)-benzimidazol-1-yliminomethyl]-4-nitrophenol is O=[N+]([O-])c1ccc(O)c(/C=N/n2cnc3ccccc32)c1.
What is the InChIKey of 2-[(E)-benzimidazol-1-yliminomethyl]-4-nitrophenol?
The InChIKey is NWCCPXKNWSXKJM-LZYBPNLTSA-N. The full InChI is InChI=1S/C14H10N4O3/c19-14-6-5-11(18(20)21)7-10(14)8-16-17-9-15-12-3-1-2-4-13(12)17/h1-9,19H/b16-8+.
What are the key properties of 2-[(E)-benzimidazol-1-yliminomethyl]-4-nitrophenol?
2-[(E)-benzimidazol-1-yliminomethyl]-4-nitrophenol has a molecular weight of 282.26 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-benzimidazol-1-yliminomethyl]-4-nitrophenol is sourced from PubChem (CID 135521443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).