2-[[4-hydroxy-3-(6-methyl-1H-benzimidazol-2-yl)phenyl]iminomethyl]-6-nitrophenol

C21H16N4O4 — CID 4652249

IUPAC2-[[4-hydroxy-3-(6-methyl-1H-benzimidazol-2-yl)phenyl]iminomethyl]-6-nitrophenol
SMILESCc1ccc2nc(-c3cc(/N=C/c4cccc([N+](=O)[O-])c4O)ccc3O)[nH]c2c1
InChIInChI=1S/C21H16N4O4/c1-12-5-7-16-17(9-12)24-21(23-16)15-10-14(6-8-19(15)26)22-11-13-3-2-4-18(20(13)27)25(28)29/h2-11,26-27H,1H3,(H,23,24)/b22-11+
InChIKeyNTNNHQUNQCEJBU-SSDVNMTOSA-N
MW388.38 g/mol
LogP4.61
Rot. Bonds4

About 2-[[4-hydroxy-3-(6-methyl-1H-benzimidazol-2-yl)phenyl]iminomethyl]-6-nitrophenol

2-[[4-hydroxy-3-(6-methyl-1H-benzimidazol-2-yl)phenyl]iminomethyl]-6-nitrophenol (PubChem CID 4652249) has the molecular formula C21H16N4O4 and a molecular weight of 388.38 g/mol. Its IUPAC name is 2-[[4-hydroxy-3-(6-methyl-1H-benzimidazol-2-yl)phenyl]iminomethyl]-6-nitrophenol.

Molecular Properties

Compound Name2-[[4-hydroxy-3-(6-methyl-1H-benzimidazol-2-yl)phenyl]iminomethyl]-6-nitrophenol
PubChem CID4652249
Molecular FormulaC21H16N4O4
Molecular Weight388.38 g/mol
Exact Mass388.12
IUPAC Name2-[[4-hydroxy-3-(6-methyl-1H-benzimidazol-2-yl)phenyl]iminomethyl]-6-nitrophenol
SMILESCc1ccc2nc(-c3cc(/N=C/c4cccc([N+](=O)[O-])c4O)ccc3O)[nH]c2c1
InChIInChI=1S/C21H16N4O4/c1-12-5-7-16-17(9-12)24-21(23-16)15-10-14(6-8-19(15)26)22-11-13-3-2-4-18(20(13)27)25(28)29/h2-11,26-27H,1H3,(H,23,24)/b22-11+
InChIKeyNTNNHQUNQCEJBU-SSDVNMTOSA-N
XLogP4.61
TPSA124.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.38
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-hydroxy-3-(6-methyl-1H-benzimidazol-2-yl)phenyl]iminomethyl]-6-nitrophenol?
The IUPAC name of 2-[[4-hydroxy-3-(6-methyl-1H-benzimidazol-2-yl)phenyl]iminomethyl]-6-nitrophenol (CID 4652249) is 2-[[4-hydroxy-3-(6-methyl-1H-benzimidazol-2-yl)phenyl]iminomethyl]-6-nitrophenol.
What is the SMILES notation for 2-[[4-hydroxy-3-(6-methyl-1H-benzimidazol-2-yl)phenyl]iminomethyl]-6-nitrophenol?
The canonical SMILES for 2-[[4-hydroxy-3-(6-methyl-1H-benzimidazol-2-yl)phenyl]iminomethyl]-6-nitrophenol is Cc1ccc2nc(-c3cc(/N=C/c4cccc([N+](=O)[O-])c4O)ccc3O)[nH]c2c1.
What is the InChIKey of 2-[[4-hydroxy-3-(6-methyl-1H-benzimidazol-2-yl)phenyl]iminomethyl]-6-nitrophenol?
The InChIKey is NTNNHQUNQCEJBU-SSDVNMTOSA-N. The full InChI is InChI=1S/C21H16N4O4/c1-12-5-7-16-17(9-12)24-21(23-16)15-10-14(6-8-19(15)26)22-11-13-3-2-4-18(20(13)27)25(28)29/h2-11,26-27H,1H3,(H,23,24)/b22-11+.
What are the key properties of 2-[[4-hydroxy-3-(6-methyl-1H-benzimidazol-2-yl)phenyl]iminomethyl]-6-nitrophenol?
2-[[4-hydroxy-3-(6-methyl-1H-benzimidazol-2-yl)phenyl]iminomethyl]-6-nitrophenol has a molecular weight of 388.38 g/mol, XLogP of 4.61, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-hydroxy-3-(6-methyl-1H-benzimidazol-2-yl)phenyl]iminomethyl]-6-nitrophenol is sourced from PubChem (CID 4652249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).