2-[[2-(4-fluorophenyl)-3H-benzimidazol-5-yl]iminomethyl]-4,6-dinitrophenol

C20H12FN5O5 — CID 5202283

IUPAC2-[[2-(4-fluorophenyl)-3H-benzimidazol-5-yl]iminomethyl]-4,6-dinitrophenol
SMILESO=[N+]([O-])c1cc(/C=N/c2ccc3nc(-c4ccc(F)cc4)[nH]c3c2)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C20H12FN5O5/c21-13-3-1-11(2-4-13)20-23-16-6-5-14(8-17(16)24-20)22-10-12-7-15(25(28)29)9-18(19(12)27)26(30)31/h1-10,27H,(H,23,24)/b22-10+
InChIKeyLPFCMWHKSFUIDD-LSHDLFTRSA-N
MW421.34 g/mol
LogP4.64
Rot. Bonds5

About 2-[[2-(4-fluorophenyl)-3H-benzimidazol-5-yl]iminomethyl]-4,6-dinitrophenol

2-[[2-(4-fluorophenyl)-3H-benzimidazol-5-yl]iminomethyl]-4,6-dinitrophenol (PubChem CID 5202283) has the molecular formula C20H12FN5O5 and a molecular weight of 421.34 g/mol. Its IUPAC name is 2-[[2-(4-fluorophenyl)-3H-benzimidazol-5-yl]iminomethyl]-4,6-dinitrophenol.

Molecular Properties

Compound Name2-[[2-(4-fluorophenyl)-3H-benzimidazol-5-yl]iminomethyl]-4,6-dinitrophenol
PubChem CID5202283
Molecular FormulaC20H12FN5O5
Molecular Weight421.34 g/mol
Exact Mass421.08
IUPAC Name2-[[2-(4-fluorophenyl)-3H-benzimidazol-5-yl]iminomethyl]-4,6-dinitrophenol
SMILESO=[N+]([O-])c1cc(/C=N/c2ccc3nc(-c4ccc(F)cc4)[nH]c3c2)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C20H12FN5O5/c21-13-3-1-11(2-4-13)20-23-16-6-5-14(8-17(16)24-20)22-10-12-7-15(25(28)29)9-18(19(12)27)26(30)31/h1-10,27H,(H,23,24)/b22-10+
InChIKeyLPFCMWHKSFUIDD-LSHDLFTRSA-N
XLogP4.64
TPSA147.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.34
LogP ≤ 54.64
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-[[2-(4-fluorophenyl)-3H-benzimidazol-5-yl]iminomethyl]-4,6-dinitrophenol?
The IUPAC name of 2-[[2-(4-fluorophenyl)-3H-benzimidazol-5-yl]iminomethyl]-4,6-dinitrophenol (CID 5202283) is 2-[[2-(4-fluorophenyl)-3H-benzimidazol-5-yl]iminomethyl]-4,6-dinitrophenol.
What is the SMILES notation for 2-[[2-(4-fluorophenyl)-3H-benzimidazol-5-yl]iminomethyl]-4,6-dinitrophenol?
The canonical SMILES for 2-[[2-(4-fluorophenyl)-3H-benzimidazol-5-yl]iminomethyl]-4,6-dinitrophenol is O=[N+]([O-])c1cc(/C=N/c2ccc3nc(-c4ccc(F)cc4)[nH]c3c2)c(O)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[[2-(4-fluorophenyl)-3H-benzimidazol-5-yl]iminomethyl]-4,6-dinitrophenol?
The InChIKey is LPFCMWHKSFUIDD-LSHDLFTRSA-N. The full InChI is InChI=1S/C20H12FN5O5/c21-13-3-1-11(2-4-13)20-23-16-6-5-14(8-17(16)24-20)22-10-12-7-15(25(28)29)9-18(19(12)27)26(30)31/h1-10,27H,(H,23,24)/b22-10+.
What are the key properties of 2-[[2-(4-fluorophenyl)-3H-benzimidazol-5-yl]iminomethyl]-4,6-dinitrophenol?
2-[[2-(4-fluorophenyl)-3H-benzimidazol-5-yl]iminomethyl]-4,6-dinitrophenol has a molecular weight of 421.34 g/mol, XLogP of 4.64, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-fluorophenyl)-3H-benzimidazol-5-yl]iminomethyl]-4,6-dinitrophenol is sourced from PubChem (CID 5202283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).