2-(6-nitro-2-phenylbenzimidazol-1-yl)oxyacetic acid

C15H11N3O5 — CID 2766807

IUPAC2-(6-nitro-2-phenylbenzimidazol-1-yl)oxyacetic acid
SMILESO=C(O)COn1c(-c2ccccc2)nc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C15H11N3O5/c19-14(20)9-23-17-13-8-11(18(21)22)6-7-12(13)16-15(17)10-4-2-1-3-5-10/h1-8H,9H2,(H,19,20)
InChIKeyOUDJMDZZHKVBNB-UHFFFAOYSA-N
MW313.27 g/mol
LogP2.12
Rot. Bonds5

About 2-(6-nitro-2-phenylbenzimidazol-1-yl)oxyacetic acid

2-(6-nitro-2-phenylbenzimidazol-1-yl)oxyacetic acid (PubChem CID 2766807) has the molecular formula C15H11N3O5 and a molecular weight of 313.27 g/mol. Its IUPAC name is 2-(6-nitro-2-phenylbenzimidazol-1-yl)oxyacetic acid.

Molecular Properties

Compound Name2-(6-nitro-2-phenylbenzimidazol-1-yl)oxyacetic acid
PubChem CID2766807
Molecular FormulaC15H11N3O5
Molecular Weight313.27 g/mol
Exact Mass313.07
IUPAC Name2-(6-nitro-2-phenylbenzimidazol-1-yl)oxyacetic acid
SMILESO=C(O)COn1c(-c2ccccc2)nc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C15H11N3O5/c19-14(20)9-23-17-13-8-11(18(21)22)6-7-12(13)16-15(17)10-4-2-1-3-5-10/h1-8H,9H2,(H,19,20)
InChIKeyOUDJMDZZHKVBNB-UHFFFAOYSA-N
XLogP2.12
TPSA107.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.27
LogP ≤ 52.12
H-Bond Donors ≤ 51
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-(6-nitro-2-phenylbenzimidazol-1-yl)oxyacetic acid?
The IUPAC name of 2-(6-nitro-2-phenylbenzimidazol-1-yl)oxyacetic acid (CID 2766807) is 2-(6-nitro-2-phenylbenzimidazol-1-yl)oxyacetic acid.
What is the SMILES notation for 2-(6-nitro-2-phenylbenzimidazol-1-yl)oxyacetic acid?
The canonical SMILES for 2-(6-nitro-2-phenylbenzimidazol-1-yl)oxyacetic acid is O=C(O)COn1c(-c2ccccc2)nc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of 2-(6-nitro-2-phenylbenzimidazol-1-yl)oxyacetic acid?
The InChIKey is OUDJMDZZHKVBNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O5/c19-14(20)9-23-17-13-8-11(18(21)22)6-7-12(13)16-15(17)10-4-2-1-3-5-10/h1-8H,9H2,(H,19,20).
What are the key properties of 2-(6-nitro-2-phenylbenzimidazol-1-yl)oxyacetic acid?
2-(6-nitro-2-phenylbenzimidazol-1-yl)oxyacetic acid has a molecular weight of 313.27 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-nitro-2-phenylbenzimidazol-1-yl)oxyacetic acid is sourced from PubChem (CID 2766807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).