4-nitro-2-[(2-phenyl-3H-benzimidazol-5-yl)iminomethyl]phenol

C20H14N4O3 — CID 4557151

IUPAC4-nitro-2-[(2-phenyl-3H-benzimidazol-5-yl)iminomethyl]phenol
SMILESO=[N+]([O-])c1ccc(O)c(/C=N/c2ccc3nc(-c4ccccc4)[nH]c3c2)c1
InChIInChI=1S/C20H14N4O3/c25-19-9-7-16(24(26)27)10-14(19)12-21-15-6-8-17-18(11-15)23-20(22-17)13-4-2-1-3-5-13/h1-12,25H,(H,22,23)/b21-12+
InChIKeyQXYCWPYEUCWASO-CIAFOILYSA-N
MW358.36 g/mol
LogP4.59
Rot. Bonds4

About 4-nitro-2-[(2-phenyl-3H-benzimidazol-5-yl)iminomethyl]phenol

4-nitro-2-[(2-phenyl-3H-benzimidazol-5-yl)iminomethyl]phenol (PubChem CID 4557151) has the molecular formula C20H14N4O3 and a molecular weight of 358.36 g/mol. Its IUPAC name is 4-nitro-2-[(2-phenyl-3H-benzimidazol-5-yl)iminomethyl]phenol.

Molecular Properties

Compound Name4-nitro-2-[(2-phenyl-3H-benzimidazol-5-yl)iminomethyl]phenol
PubChem CID4557151
Molecular FormulaC20H14N4O3
Molecular Weight358.36 g/mol
Exact Mass358.11
IUPAC Name4-nitro-2-[(2-phenyl-3H-benzimidazol-5-yl)iminomethyl]phenol
SMILESO=[N+]([O-])c1ccc(O)c(/C=N/c2ccc3nc(-c4ccccc4)[nH]c3c2)c1
InChIInChI=1S/C20H14N4O3/c25-19-9-7-16(24(26)27)10-14(19)12-21-15-6-8-17-18(11-15)23-20(22-17)13-4-2-1-3-5-13/h1-12,25H,(H,22,23)/b21-12+
InChIKeyQXYCWPYEUCWASO-CIAFOILYSA-N
XLogP4.59
TPSA104.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.36
LogP ≤ 54.59
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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Frequently Asked Questions

What is the IUPAC name of 4-nitro-2-[(2-phenyl-3H-benzimidazol-5-yl)iminomethyl]phenol?
The IUPAC name of 4-nitro-2-[(2-phenyl-3H-benzimidazol-5-yl)iminomethyl]phenol (CID 4557151) is 4-nitro-2-[(2-phenyl-3H-benzimidazol-5-yl)iminomethyl]phenol.
What is the SMILES notation for 4-nitro-2-[(2-phenyl-3H-benzimidazol-5-yl)iminomethyl]phenol?
The canonical SMILES for 4-nitro-2-[(2-phenyl-3H-benzimidazol-5-yl)iminomethyl]phenol is O=[N+]([O-])c1ccc(O)c(/C=N/c2ccc3nc(-c4ccccc4)[nH]c3c2)c1.
What is the InChIKey of 4-nitro-2-[(2-phenyl-3H-benzimidazol-5-yl)iminomethyl]phenol?
The InChIKey is QXYCWPYEUCWASO-CIAFOILYSA-N. The full InChI is InChI=1S/C20H14N4O3/c25-19-9-7-16(24(26)27)10-14(19)12-21-15-6-8-17-18(11-15)23-20(22-17)13-4-2-1-3-5-13/h1-12,25H,(H,22,23)/b21-12+.
What are the key properties of 4-nitro-2-[(2-phenyl-3H-benzimidazol-5-yl)iminomethyl]phenol?
4-nitro-2-[(2-phenyl-3H-benzimidazol-5-yl)iminomethyl]phenol has a molecular weight of 358.36 g/mol, XLogP of 4.59, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-2-[(2-phenyl-3H-benzimidazol-5-yl)iminomethyl]phenol is sourced from PubChem (CID 4557151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).