2-[(E)-[2-(hydroxymethyl)benzimidazol-1-yl]iminomethyl]-4-nitrophenol

C15H12N4O4 — CID 135630185

IUPAC2-[(E)-[2-(hydroxymethyl)benzimidazol-1-yl]iminomethyl]-4-nitrophenol
SMILESO=[N+]([O-])c1ccc(O)c(/C=N/n2c(CO)nc3ccccc32)c1
InChIInChI=1S/C15H12N4O4/c20-9-15-17-12-3-1-2-4-13(12)18(15)16-8-10-7-11(19(22)23)5-6-14(10)21/h1-8,20-21H,9H2/b16-8+
InChIKeyZRDLNOGSEKBYIA-LZYBPNLTSA-N
MW312.29 g/mol
LogP2.02
Rot. Bonds4

About 2-[(E)-[2-(hydroxymethyl)benzimidazol-1-yl]iminomethyl]-4-nitrophenol

2-[(E)-[2-(hydroxymethyl)benzimidazol-1-yl]iminomethyl]-4-nitrophenol (PubChem CID 135630185) has the molecular formula C15H12N4O4 and a molecular weight of 312.29 g/mol. Its IUPAC name is 2-[(E)-[2-(hydroxymethyl)benzimidazol-1-yl]iminomethyl]-4-nitrophenol.

Molecular Properties

Compound Name2-[(E)-[2-(hydroxymethyl)benzimidazol-1-yl]iminomethyl]-4-nitrophenol
PubChem CID135630185
Molecular FormulaC15H12N4O4
Molecular Weight312.29 g/mol
Exact Mass312.09
IUPAC Name2-[(E)-[2-(hydroxymethyl)benzimidazol-1-yl]iminomethyl]-4-nitrophenol
SMILESO=[N+]([O-])c1ccc(O)c(/C=N/n2c(CO)nc3ccccc32)c1
InChIInChI=1S/C15H12N4O4/c20-9-15-17-12-3-1-2-4-13(12)18(15)16-8-10-7-11(19(22)23)5-6-14(10)21/h1-8,20-21H,9H2/b16-8+
InChIKeyZRDLNOGSEKBYIA-LZYBPNLTSA-N
XLogP2.02
TPSA113.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.29
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[2-(hydroxymethyl)benzimidazol-1-yl]iminomethyl]-4-nitrophenol?
The IUPAC name of 2-[(E)-[2-(hydroxymethyl)benzimidazol-1-yl]iminomethyl]-4-nitrophenol (CID 135630185) is 2-[(E)-[2-(hydroxymethyl)benzimidazol-1-yl]iminomethyl]-4-nitrophenol.
What is the SMILES notation for 2-[(E)-[2-(hydroxymethyl)benzimidazol-1-yl]iminomethyl]-4-nitrophenol?
The canonical SMILES for 2-[(E)-[2-(hydroxymethyl)benzimidazol-1-yl]iminomethyl]-4-nitrophenol is O=[N+]([O-])c1ccc(O)c(/C=N/n2c(CO)nc3ccccc32)c1.
What is the InChIKey of 2-[(E)-[2-(hydroxymethyl)benzimidazol-1-yl]iminomethyl]-4-nitrophenol?
The InChIKey is ZRDLNOGSEKBYIA-LZYBPNLTSA-N. The full InChI is InChI=1S/C15H12N4O4/c20-9-15-17-12-3-1-2-4-13(12)18(15)16-8-10-7-11(19(22)23)5-6-14(10)21/h1-8,20-21H,9H2/b16-8+.
What are the key properties of 2-[(E)-[2-(hydroxymethyl)benzimidazol-1-yl]iminomethyl]-4-nitrophenol?
2-[(E)-[2-(hydroxymethyl)benzimidazol-1-yl]iminomethyl]-4-nitrophenol has a molecular weight of 312.29 g/mol, XLogP of 2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[2-(hydroxymethyl)benzimidazol-1-yl]iminomethyl]-4-nitrophenol is sourced from PubChem (CID 135630185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).