N-[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]-1,2-oxazole-5-carboxamide

C17H11N5O5 — CID 11696273

IUPACN-[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]-1,2-oxazole-5-carboxamide
SMILESO=C(Nc1ccc(-c2nc3ccc([N+](=O)[O-])cc3n2O)cc1)c1ccno1
InChIInChI=1S/C17H11N5O5/c23-17(15-7-8-18-27-15)19-11-3-1-10(2-4-11)16-20-13-6-5-12(22(25)26)9-14(13)21(16)24/h1-9,24H,(H,19,23)
InChIKeyJDACYFZSJPUBKV-UHFFFAOYSA-N
MW365.31 g/mol
LogP3.09
Rot. Bonds4

About N-[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]-1,2-oxazole-5-carboxamide

N-[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]-1,2-oxazole-5-carboxamide (PubChem CID 11696273) has the molecular formula C17H11N5O5 and a molecular weight of 365.31 g/mol. Its IUPAC name is N-[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]-1,2-oxazole-5-carboxamide
PubChem CID11696273
Molecular FormulaC17H11N5O5
Molecular Weight365.31 g/mol
Exact Mass365.08
IUPAC NameN-[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]-1,2-oxazole-5-carboxamide
SMILESO=C(Nc1ccc(-c2nc3ccc([N+](=O)[O-])cc3n2O)cc1)c1ccno1
InChIInChI=1S/C17H11N5O5/c23-17(15-7-8-18-27-15)19-11-3-1-10(2-4-11)16-20-13-6-5-12(22(25)26)9-14(13)21(16)24/h1-9,24H,(H,19,23)
InChIKeyJDACYFZSJPUBKV-UHFFFAOYSA-N
XLogP3.09
TPSA136.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.31
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', '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 N-[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]-1,2-oxazole-5-carboxamide?
The IUPAC name of N-[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]-1,2-oxazole-5-carboxamide (CID 11696273) is N-[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]-1,2-oxazole-5-carboxamide is O=C(Nc1ccc(-c2nc3ccc([N+](=O)[O-])cc3n2O)cc1)c1ccno1.
What is the InChIKey of N-[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]-1,2-oxazole-5-carboxamide?
The InChIKey is JDACYFZSJPUBKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N5O5/c23-17(15-7-8-18-27-15)19-11-3-1-10(2-4-11)16-20-13-6-5-12(22(25)26)9-14(13)21(16)24/h1-9,24H,(H,19,23).
What are the key properties of N-[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]-1,2-oxazole-5-carboxamide?
N-[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]-1,2-oxazole-5-carboxamide has a molecular weight of 365.31 g/mol, XLogP of 3.09, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 11696273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).