2-[4-(4-nitrophenoxy)phenyl]-3H-benzimidazole-5-carboxylic acid

C20H13N3O5 — CID 10199454

IUPAC2-[4-(4-nitrophenoxy)phenyl]-3H-benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nc(-c3ccc(Oc4ccc([N+](=O)[O-])cc4)cc3)[nH]c2c1
InChIInChI=1S/C20H13N3O5/c24-20(25)13-3-10-17-18(11-13)22-19(21-17)12-1-6-15(7-2-12)28-16-8-4-14(5-9-16)23(26)27/h1-11H,(H,21,22)(H,24,25)
InChIKeyFJRSKRJSNXVBFF-UHFFFAOYSA-N
MW375.34 g/mol
LogP4.63
Rot. Bonds5

About 2-[4-(4-nitrophenoxy)phenyl]-3H-benzimidazole-5-carboxylic acid

2-[4-(4-nitrophenoxy)phenyl]-3H-benzimidazole-5-carboxylic acid (PubChem CID 10199454) has the molecular formula C20H13N3O5 and a molecular weight of 375.34 g/mol. Its IUPAC name is 2-[4-(4-nitrophenoxy)phenyl]-3H-benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[4-(4-nitrophenoxy)phenyl]-3H-benzimidazole-5-carboxylic acid
PubChem CID10199454
Molecular FormulaC20H13N3O5
Molecular Weight375.34 g/mol
Exact Mass375.09
IUPAC Name2-[4-(4-nitrophenoxy)phenyl]-3H-benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nc(-c3ccc(Oc4ccc([N+](=O)[O-])cc4)cc3)[nH]c2c1
InChIInChI=1S/C20H13N3O5/c24-20(25)13-3-10-17-18(11-13)22-19(21-17)12-1-6-15(7-2-12)28-16-8-4-14(5-9-16)23(26)27/h1-11H,(H,21,22)(H,24,25)
InChIKeyFJRSKRJSNXVBFF-UHFFFAOYSA-N
XLogP4.63
TPSA118.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.34
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-(4-nitrophenoxy)phenyl]-3H-benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[4-(4-nitrophenoxy)phenyl]-3H-benzimidazole-5-carboxylic acid (CID 10199454) is 2-[4-(4-nitrophenoxy)phenyl]-3H-benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[4-(4-nitrophenoxy)phenyl]-3H-benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[4-(4-nitrophenoxy)phenyl]-3H-benzimidazole-5-carboxylic acid is O=C(O)c1ccc2nc(-c3ccc(Oc4ccc([N+](=O)[O-])cc4)cc3)[nH]c2c1.
What is the InChIKey of 2-[4-(4-nitrophenoxy)phenyl]-3H-benzimidazole-5-carboxylic acid?
The InChIKey is FJRSKRJSNXVBFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13N3O5/c24-20(25)13-3-10-17-18(11-13)22-19(21-17)12-1-6-15(7-2-12)28-16-8-4-14(5-9-16)23(26)27/h1-11H,(H,21,22)(H,24,25).
What are the key properties of 2-[4-(4-nitrophenoxy)phenyl]-3H-benzimidazole-5-carboxylic acid?
2-[4-(4-nitrophenoxy)phenyl]-3H-benzimidazole-5-carboxylic acid has a molecular weight of 375.34 g/mol, XLogP of 4.63, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-nitrophenoxy)phenyl]-3H-benzimidazole-5-carboxylic acid is sourced from PubChem (CID 10199454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).