2-(2,6-dinitrophenyl)-3H-benzimidazole-5-carboxylic acid

C14H8N4O6 — CID 87487997

IUPAC2-(2,6-dinitrophenyl)-3H-benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nc(-c3c([N+](=O)[O-])cccc3[N+](=O)[O-])[nH]c2c1
InChIInChI=1S/C14H8N4O6/c19-14(20)7-4-5-8-9(6-7)16-13(15-8)12-10(17(21)22)2-1-3-11(12)18(23)24/h1-6H,(H,15,16)(H,19,20)
InChIKeyPXPVAPQGWPSFSX-UHFFFAOYSA-N
MW328.24 g/mol
LogP2.74
Rot. Bonds4

About 2-(2,6-dinitrophenyl)-3H-benzimidazole-5-carboxylic acid

2-(2,6-dinitrophenyl)-3H-benzimidazole-5-carboxylic acid (PubChem CID 87487997) has the molecular formula C14H8N4O6 and a molecular weight of 328.24 g/mol. Its IUPAC name is 2-(2,6-dinitrophenyl)-3H-benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(2,6-dinitrophenyl)-3H-benzimidazole-5-carboxylic acid
PubChem CID87487997
Molecular FormulaC14H8N4O6
Molecular Weight328.24 g/mol
Exact Mass328.04
IUPAC Name2-(2,6-dinitrophenyl)-3H-benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nc(-c3c([N+](=O)[O-])cccc3[N+](=O)[O-])[nH]c2c1
InChIInChI=1S/C14H8N4O6/c19-14(20)7-4-5-8-9(6-7)16-13(15-8)12-10(17(21)22)2-1-3-11(12)18(23)24/h1-6H,(H,15,16)(H,19,20)
InChIKeyPXPVAPQGWPSFSX-UHFFFAOYSA-N
XLogP2.74
TPSA152.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.24
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(2,6-dinitrophenyl)-3H-benzimidazole-5-carboxylic acid?
The IUPAC name of 2-(2,6-dinitrophenyl)-3H-benzimidazole-5-carboxylic acid (CID 87487997) is 2-(2,6-dinitrophenyl)-3H-benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-(2,6-dinitrophenyl)-3H-benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-(2,6-dinitrophenyl)-3H-benzimidazole-5-carboxylic acid is O=C(O)c1ccc2nc(-c3c([N+](=O)[O-])cccc3[N+](=O)[O-])[nH]c2c1.
What is the InChIKey of 2-(2,6-dinitrophenyl)-3H-benzimidazole-5-carboxylic acid?
The InChIKey is PXPVAPQGWPSFSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8N4O6/c19-14(20)7-4-5-8-9(6-7)16-13(15-8)12-10(17(21)22)2-1-3-11(12)18(23)24/h1-6H,(H,15,16)(H,19,20).
What are the key properties of 2-(2,6-dinitrophenyl)-3H-benzimidazole-5-carboxylic acid?
2-(2,6-dinitrophenyl)-3H-benzimidazole-5-carboxylic acid has a molecular weight of 328.24 g/mol, XLogP of 2.74, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dinitrophenyl)-3H-benzimidazole-5-carboxylic acid is sourced from PubChem (CID 87487997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).