2-[[2-(1H-benzimidazol-2-yl)phenyl]iminomethyl]-4-[(4-nitrophenyl)diazenyl]phenol

C26H18N6O3 — CID 177450636

IUPAC2-[[2-(1H-benzimidazol-2-yl)phenyl]iminomethyl]-4-[(4-nitrophenyl)diazenyl]phenol
SMILESO=[N+]([O-])c1ccc(/N=N/c2ccc(O)c(/C=N/c3ccccc3-c3nc4ccccc4[nH]3)c2)cc1
InChIInChI=1S/C26H18N6O3/c33-25-14-11-19(31-30-18-9-12-20(13-10-18)32(34)35)15-17(25)16-27-22-6-2-1-5-21(22)26-28-23-7-3-4-8-24(23)29-26/h1-16,33H,(H,28,29)/b27-16+,31-30+
InChIKeyIOCSGQWHPYEWHG-ZOXTYVOXSA-N
MW462.47 g/mol
LogP7.01
Rot. Bonds6

About 2-[[2-(1H-benzimidazol-2-yl)phenyl]iminomethyl]-4-[(4-nitrophenyl)diazenyl]phenol

2-[[2-(1H-benzimidazol-2-yl)phenyl]iminomethyl]-4-[(4-nitrophenyl)diazenyl]phenol (PubChem CID 177450636) has the molecular formula C26H18N6O3 and a molecular weight of 462.47 g/mol. Its IUPAC name is 2-[[2-(1H-benzimidazol-2-yl)phenyl]iminomethyl]-4-[(4-nitrophenyl)diazenyl]phenol.

Molecular Properties

Compound Name2-[[2-(1H-benzimidazol-2-yl)phenyl]iminomethyl]-4-[(4-nitrophenyl)diazenyl]phenol
PubChem CID177450636
Molecular FormulaC26H18N6O3
Molecular Weight462.47 g/mol
Exact Mass462.14
IUPAC Name2-[[2-(1H-benzimidazol-2-yl)phenyl]iminomethyl]-4-[(4-nitrophenyl)diazenyl]phenol
SMILESO=[N+]([O-])c1ccc(/N=N/c2ccc(O)c(/C=N/c3ccccc3-c3nc4ccccc4[nH]3)c2)cc1
InChIInChI=1S/C26H18N6O3/c33-25-14-11-19(31-30-18-9-12-20(13-10-18)32(34)35)15-17(25)16-27-22-6-2-1-5-21(22)26-28-23-7-3-4-8-24(23)29-26/h1-16,33H,(H,28,29)/b27-16+,31-30+
InChIKeyIOCSGQWHPYEWHG-ZOXTYVOXSA-N
XLogP7.01
TPSA129.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.47
LogP ≤ 57.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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-(1H-benzimidazol-2-yl)phenyl]iminomethyl]-4-bromophenol
CID 5140596
3-[(2E)-2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-1H-quinoxalin-2-one
CID 171979348
2-(1H-benzimidazol-2-yl)-4-[(4-methylphenyl)diazenyl]phenol
CID 136742410
2-(1H-indol-2-yl)-4-[(4-nitrophenyl)diazenyl]phenol
CID 136771287
2-(1H-benzimidazol-2-yl)-4-[(2-methylphenyl)diazenyl]phenol
CID 136742408
2-[(4-amino-1,2,5-oxadiazol-3-yl)iminomethyl]-4-[(4-nitrophenyl)diazenyl]phenol
CID 177424442
(Z)-2-(1H-benzimidazol-2-yl)-3-(2-hydroxy-5-nitrophenyl)prop-2-enenitrile
CID 135592261
4-[5-[2-(6-nitro-1H-benzimidazol-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]benzene-1,3-diol
CID 135499486
4-(1H-benzimidazol-2-yl)-2-nitrophenol
CID 135696400
2-[[4-[6-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-1H-benzimidazol-2-yl]phenyl]iminomethyl]-4,6-dinitrophenol
CID 135412392
2-[[3-[(2-hydroxy-5-phenyldiazenylphenyl)methylideneamino]naphthalen-2-yl]iminomethyl]-4-phenyldiazenylphenol
CID 136823529
2-(3H-benzimidazol-5-yliminomethyl)-4-nitrophenol
CID 3094369

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1H-benzimidazol-2-yl)phenyl]iminomethyl]-4-[(4-nitrophenyl)diazenyl]phenol?
The IUPAC name of 2-[[2-(1H-benzimidazol-2-yl)phenyl]iminomethyl]-4-[(4-nitrophenyl)diazenyl]phenol (CID 177450636) is 2-[[2-(1H-benzimidazol-2-yl)phenyl]iminomethyl]-4-[(4-nitrophenyl)diazenyl]phenol.
What is the SMILES notation for 2-[[2-(1H-benzimidazol-2-yl)phenyl]iminomethyl]-4-[(4-nitrophenyl)diazenyl]phenol?
The canonical SMILES for 2-[[2-(1H-benzimidazol-2-yl)phenyl]iminomethyl]-4-[(4-nitrophenyl)diazenyl]phenol is O=[N+]([O-])c1ccc(/N=N/c2ccc(O)c(/C=N/c3ccccc3-c3nc4ccccc4[nH]3)c2)cc1.
What is the InChIKey of 2-[[2-(1H-benzimidazol-2-yl)phenyl]iminomethyl]-4-[(4-nitrophenyl)diazenyl]phenol?
The InChIKey is IOCSGQWHPYEWHG-ZOXTYVOXSA-N. The full InChI is InChI=1S/C26H18N6O3/c33-25-14-11-19(31-30-18-9-12-20(13-10-18)32(34)35)15-17(25)16-27-22-6-2-1-5-21(22)26-28-23-7-3-4-8-24(23)29-26/h1-16,33H,(H,28,29)/b27-16+,31-30+.
What are the key properties of 2-[[2-(1H-benzimidazol-2-yl)phenyl]iminomethyl]-4-[(4-nitrophenyl)diazenyl]phenol?
2-[[2-(1H-benzimidazol-2-yl)phenyl]iminomethyl]-4-[(4-nitrophenyl)diazenyl]phenol has a molecular weight of 462.47 g/mol, XLogP of 7.01, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1H-benzimidazol-2-yl)phenyl]iminomethyl]-4-[(4-nitrophenyl)diazenyl]phenol is sourced from PubChem (CID 177450636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).