2-(3H-benzimidazol-5-yliminomethyl)-4-nitrophenol

C14H10N4O3 — CID 3094369

IUPAC2-(3H-benzimidazol-5-yliminomethyl)-4-nitrophenol
SMILESO=[N+]([O-])c1ccc(O)c(/C=N/c2ccc3nc[nH]c3c2)c1
InChIInChI=1S/C14H10N4O3/c19-14-4-2-11(18(20)21)5-9(14)7-15-10-1-3-12-13(6-10)17-8-16-12/h1-8,19H,(H,16,17)/b15-7+
InChIKeyBOIIDPVLBLMMOV-VIZOYTHASA-N
MW282.26 g/mol
LogP2.93
Rot. Bonds3

About 2-(3H-benzimidazol-5-yliminomethyl)-4-nitrophenol

2-(3H-benzimidazol-5-yliminomethyl)-4-nitrophenol (PubChem CID 3094369) has the molecular formula C14H10N4O3 and a molecular weight of 282.26 g/mol. Its IUPAC name is 2-(3H-benzimidazol-5-yliminomethyl)-4-nitrophenol.

Molecular Properties

Compound Name2-(3H-benzimidazol-5-yliminomethyl)-4-nitrophenol
PubChem CID3094369
Molecular FormulaC14H10N4O3
Molecular Weight282.26 g/mol
Exact Mass282.08
IUPAC Name2-(3H-benzimidazol-5-yliminomethyl)-4-nitrophenol
SMILESO=[N+]([O-])c1ccc(O)c(/C=N/c2ccc3nc[nH]c3c2)c1
InChIInChI=1S/C14H10N4O3/c19-14-4-2-11(18(20)21)5-9(14)7-15-10-1-3-12-13(6-10)17-8-16-12/h1-8,19H,(H,16,17)/b15-7+
InChIKeyBOIIDPVLBLMMOV-VIZOYTHASA-N
XLogP2.93
TPSA104.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.26
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-(3H-benzimidazol-5-yliminomethyl)-4-methylphenol
CID 135988522
2-(1H-indazol-5-yliminomethyl)-4-nitrophenol
CID 3110766
2-(3H-benzimidazol-5-yliminomethyl)-4-methoxyphenol
CID 137122842
silver 6-nitro-1H-benzimidazole
CID 19981768
potassium;6-nitro-1H-benzimidazole;bromide
CID 159548284
4-nitro-2-[(4-propan-2-ylphenyl)iminomethyl]phenol
CID 135595250
2-[(4-ethoxyphenyl)iminomethyl]-4-nitrophenol
CID 710256
6-nitro-1H-benzimidazole;sulfuric acid
CID 44725885
4-nitro-2-(2H-tetrazol-5-yliminomethyl)phenol
CID 135776103
4-nitro-2-[[2-(2,3,4,5,6-pentafluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol
CID 4134792
2-[[4-[(2R)-butan-2-yl]phenyl]iminomethyl]-4-nitrophenol
CID 137043484
2-[(3-methylsulfonylphenyl)iminomethyl]-4-nitrophenol
CID 135855366

Frequently Asked Questions

What is the IUPAC name of 2-(3H-benzimidazol-5-yliminomethyl)-4-nitrophenol?
The IUPAC name of 2-(3H-benzimidazol-5-yliminomethyl)-4-nitrophenol (CID 3094369) is 2-(3H-benzimidazol-5-yliminomethyl)-4-nitrophenol.
What is the SMILES notation for 2-(3H-benzimidazol-5-yliminomethyl)-4-nitrophenol?
The canonical SMILES for 2-(3H-benzimidazol-5-yliminomethyl)-4-nitrophenol is O=[N+]([O-])c1ccc(O)c(/C=N/c2ccc3nc[nH]c3c2)c1.
What is the InChIKey of 2-(3H-benzimidazol-5-yliminomethyl)-4-nitrophenol?
The InChIKey is BOIIDPVLBLMMOV-VIZOYTHASA-N. The full InChI is InChI=1S/C14H10N4O3/c19-14-4-2-11(18(20)21)5-9(14)7-15-10-1-3-12-13(6-10)17-8-16-12/h1-8,19H,(H,16,17)/b15-7+.
What are the key properties of 2-(3H-benzimidazol-5-yliminomethyl)-4-nitrophenol?
2-(3H-benzimidazol-5-yliminomethyl)-4-nitrophenol has a molecular weight of 282.26 g/mol, XLogP of 2.93, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3H-benzimidazol-5-yliminomethyl)-4-nitrophenol is sourced from PubChem (CID 3094369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).