2-[[3-(1H-benzimidazol-2-yl)-4-hydroxyphenyl]iminomethyl]-6-nitrophenol

C20H14N4O4 — CID 3451538

IUPAC2-[[3-(1H-benzimidazol-2-yl)-4-hydroxyphenyl]iminomethyl]-6-nitrophenol
SMILESO=[N+]([O-])c1cccc(/C=N/c2ccc(O)c(-c3nc4ccccc4[nH]3)c2)c1O
InChIInChI=1S/C20H14N4O4/c25-18-9-8-13(21-11-12-4-3-7-17(19(12)26)24(27)28)10-14(18)20-22-15-5-1-2-6-16(15)23-20/h1-11,25-26H,(H,22,23)/b21-11+
InChIKeyZFHOHCVEMWQZFB-SRZZPIQSSA-N
MW374.36 g/mol
LogP4.30
Rot. Bonds4

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

2-[[3-(1H-benzimidazol-2-yl)-4-hydroxyphenyl]iminomethyl]-6-nitrophenol (PubChem CID 3451538) has the molecular formula C20H14N4O4 and a molecular weight of 374.36 g/mol. Its IUPAC name is 2-[[3-(1H-benzimidazol-2-yl)-4-hydroxyphenyl]iminomethyl]-6-nitrophenol.

Molecular Properties

Compound Name2-[[3-(1H-benzimidazol-2-yl)-4-hydroxyphenyl]iminomethyl]-6-nitrophenol
PubChem CID3451538
Molecular FormulaC20H14N4O4
Molecular Weight374.36 g/mol
Exact Mass374.10
IUPAC Name2-[[3-(1H-benzimidazol-2-yl)-4-hydroxyphenyl]iminomethyl]-6-nitrophenol
SMILESO=[N+]([O-])c1cccc(/C=N/c2ccc(O)c(-c3nc4ccccc4[nH]3)c2)c1O
InChIInChI=1S/C20H14N4O4/c25-18-9-8-13(21-11-12-4-3-7-17(19(12)26)24(27)28)10-14(18)20-22-15-5-1-2-6-16(15)23-20/h1-11,25-26H,(H,22,23)/b21-11+
InChIKeyZFHOHCVEMWQZFB-SRZZPIQSSA-N
XLogP4.30
TPSA124.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.36
LogP ≤ 54.30
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-[[3-(1H-benzimidazol-2-yl)-4-hydroxyphenyl]iminomethyl]-6-nitrophenol?
The IUPAC name of 2-[[3-(1H-benzimidazol-2-yl)-4-hydroxyphenyl]iminomethyl]-6-nitrophenol (CID 3451538) is 2-[[3-(1H-benzimidazol-2-yl)-4-hydroxyphenyl]iminomethyl]-6-nitrophenol.
What is the SMILES notation for 2-[[3-(1H-benzimidazol-2-yl)-4-hydroxyphenyl]iminomethyl]-6-nitrophenol?
The canonical SMILES for 2-[[3-(1H-benzimidazol-2-yl)-4-hydroxyphenyl]iminomethyl]-6-nitrophenol is O=[N+]([O-])c1cccc(/C=N/c2ccc(O)c(-c3nc4ccccc4[nH]3)c2)c1O.
What is the InChIKey of 2-[[3-(1H-benzimidazol-2-yl)-4-hydroxyphenyl]iminomethyl]-6-nitrophenol?
The InChIKey is ZFHOHCVEMWQZFB-SRZZPIQSSA-N. The full InChI is InChI=1S/C20H14N4O4/c25-18-9-8-13(21-11-12-4-3-7-17(19(12)26)24(27)28)10-14(18)20-22-15-5-1-2-6-16(15)23-20/h1-11,25-26H,(H,22,23)/b21-11+.
What are the key properties of 2-[[3-(1H-benzimidazol-2-yl)-4-hydroxyphenyl]iminomethyl]-6-nitrophenol?
2-[[3-(1H-benzimidazol-2-yl)-4-hydroxyphenyl]iminomethyl]-6-nitrophenol has a molecular weight of 374.36 g/mol, XLogP of 4.30, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(1H-benzimidazol-2-yl)-4-hydroxyphenyl]iminomethyl]-6-nitrophenol is sourced from PubChem (CID 3451538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).