4-[5-[2-(6-nitro-1H-benzimidazol-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]benzene-1,3-diol

C21H13N5O5 — CID 135499486

IUPAC4-[5-[2-(6-nitro-1H-benzimidazol-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]benzene-1,3-diol
SMILESO=[N+]([O-])c1ccc2nc(-c3ccccc3-c3nnc(-c4ccc(O)cc4O)o3)[nH]c2c1
InChIInChI=1S/C21H13N5O5/c27-12-6-7-15(18(28)10-12)21-25-24-20(31-21)14-4-2-1-3-13(14)19-22-16-8-5-11(26(29)30)9-17(16)23-19/h1-10,27-28H,(H,22,23)
InChIKeyGAONAEXNFOEILO-UHFFFAOYSA-N
MW415.37 g/mol
LogP4.27
Rot. Bonds4

About 4-[5-[2-(6-nitro-1H-benzimidazol-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]benzene-1,3-diol

4-[5-[2-(6-nitro-1H-benzimidazol-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]benzene-1,3-diol (PubChem CID 135499486) has the molecular formula C21H13N5O5 and a molecular weight of 415.37 g/mol. Its IUPAC name is 4-[5-[2-(6-nitro-1H-benzimidazol-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[5-[2-(6-nitro-1H-benzimidazol-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]benzene-1,3-diol
PubChem CID135499486
Molecular FormulaC21H13N5O5
Molecular Weight415.37 g/mol
Exact Mass415.09
IUPAC Name4-[5-[2-(6-nitro-1H-benzimidazol-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]benzene-1,3-diol
SMILESO=[N+]([O-])c1ccc2nc(-c3ccccc3-c3nnc(-c4ccc(O)cc4O)o3)[nH]c2c1
InChIInChI=1S/C21H13N5O5/c27-12-6-7-15(18(28)10-12)21-25-24-20(31-21)14-4-2-1-3-13(14)19-22-16-8-5-11(26(29)30)9-17(16)23-19/h1-10,27-28H,(H,22,23)
InChIKeyGAONAEXNFOEILO-UHFFFAOYSA-N
XLogP4.27
TPSA151.20 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.37
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[5-[2-(6-nitro-1H-benzimidazol-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]benzene-1,3-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-(6-nitro-1H-benzimidazol-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]benzene-1,3-diol?
The IUPAC name of 4-[5-[2-(6-nitro-1H-benzimidazol-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]benzene-1,3-diol (CID 135499486) is 4-[5-[2-(6-nitro-1H-benzimidazol-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]benzene-1,3-diol.
What is the SMILES notation for 4-[5-[2-(6-nitro-1H-benzimidazol-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]benzene-1,3-diol?
The canonical SMILES for 4-[5-[2-(6-nitro-1H-benzimidazol-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]benzene-1,3-diol is O=[N+]([O-])c1ccc2nc(-c3ccccc3-c3nnc(-c4ccc(O)cc4O)o3)[nH]c2c1.
What is the InChIKey of 4-[5-[2-(6-nitro-1H-benzimidazol-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]benzene-1,3-diol?
The InChIKey is GAONAEXNFOEILO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13N5O5/c27-12-6-7-15(18(28)10-12)21-25-24-20(31-21)14-4-2-1-3-13(14)19-22-16-8-5-11(26(29)30)9-17(16)23-19/h1-10,27-28H,(H,22,23).
What are the key properties of 4-[5-[2-(6-nitro-1H-benzimidazol-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]benzene-1,3-diol?
4-[5-[2-(6-nitro-1H-benzimidazol-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]benzene-1,3-diol has a molecular weight of 415.37 g/mol, XLogP of 4.27, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-(6-nitro-1H-benzimidazol-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]benzene-1,3-diol is sourced from PubChem (CID 135499486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).