2,4-dinitro-6-[(2-phenyl-3H-benzimidazol-5-yl)iminomethyl]phenol

C20H13N5O5 — CID 4128535

IUPAC2,4-dinitro-6-[(2-phenyl-3H-benzimidazol-5-yl)iminomethyl]phenol
SMILESO=[N+]([O-])c1cc(/C=N/c2ccc3nc(-c4ccccc4)[nH]c3c2)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C20H13N5O5/c26-19-13(8-15(24(27)28)10-18(19)25(29)30)11-21-14-6-7-16-17(9-14)23-20(22-16)12-4-2-1-3-5-12/h1-11,26H,(H,22,23)/b21-11+
InChIKeyISSYRUASMNQFLG-SRZZPIQSSA-N
MW403.35 g/mol
LogP4.50
Rot. Bonds5

About 2,4-dinitro-6-[(2-phenyl-3H-benzimidazol-5-yl)iminomethyl]phenol

2,4-dinitro-6-[(2-phenyl-3H-benzimidazol-5-yl)iminomethyl]phenol (PubChem CID 4128535) has the molecular formula C20H13N5O5 and a molecular weight of 403.35 g/mol. Its IUPAC name is 2,4-dinitro-6-[(2-phenyl-3H-benzimidazol-5-yl)iminomethyl]phenol.

Molecular Properties

Compound Name2,4-dinitro-6-[(2-phenyl-3H-benzimidazol-5-yl)iminomethyl]phenol
PubChem CID4128535
Molecular FormulaC20H13N5O5
Molecular Weight403.35 g/mol
Exact Mass403.09
IUPAC Name2,4-dinitro-6-[(2-phenyl-3H-benzimidazol-5-yl)iminomethyl]phenol
SMILESO=[N+]([O-])c1cc(/C=N/c2ccc3nc(-c4ccccc4)[nH]c3c2)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C20H13N5O5/c26-19-13(8-15(24(27)28)10-18(19)25(29)30)11-21-14-6-7-16-17(9-14)23-20(22-16)12-4-2-1-3-5-12/h1-11,26H,(H,22,23)/b21-11+
InChIKeyISSYRUASMNQFLG-SRZZPIQSSA-N
XLogP4.50
TPSA147.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.35
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 2,4-dinitro-6-[(2-phenyl-3H-benzimidazol-5-yl)iminomethyl]phenol?
The IUPAC name of 2,4-dinitro-6-[(2-phenyl-3H-benzimidazol-5-yl)iminomethyl]phenol (CID 4128535) is 2,4-dinitro-6-[(2-phenyl-3H-benzimidazol-5-yl)iminomethyl]phenol.
What is the SMILES notation for 2,4-dinitro-6-[(2-phenyl-3H-benzimidazol-5-yl)iminomethyl]phenol?
The canonical SMILES for 2,4-dinitro-6-[(2-phenyl-3H-benzimidazol-5-yl)iminomethyl]phenol is O=[N+]([O-])c1cc(/C=N/c2ccc3nc(-c4ccccc4)[nH]c3c2)c(O)c([N+](=O)[O-])c1.
What is the InChIKey of 2,4-dinitro-6-[(2-phenyl-3H-benzimidazol-5-yl)iminomethyl]phenol?
The InChIKey is ISSYRUASMNQFLG-SRZZPIQSSA-N. The full InChI is InChI=1S/C20H13N5O5/c26-19-13(8-15(24(27)28)10-18(19)25(29)30)11-21-14-6-7-16-17(9-14)23-20(22-16)12-4-2-1-3-5-12/h1-11,26H,(H,22,23)/b21-11+.
What are the key properties of 2,4-dinitro-6-[(2-phenyl-3H-benzimidazol-5-yl)iminomethyl]phenol?
2,4-dinitro-6-[(2-phenyl-3H-benzimidazol-5-yl)iminomethyl]phenol has a molecular weight of 403.35 g/mol, XLogP of 4.50, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dinitro-6-[(2-phenyl-3H-benzimidazol-5-yl)iminomethyl]phenol is sourced from PubChem (CID 4128535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).