1-[3-(4-nitrophenoxy)phenyl]imidazole-4-carboxylic acid

C16H11N3O5 — CID 19801913

IUPAC1-[3-(4-nitrophenoxy)phenyl]imidazole-4-carboxylic acid
SMILESO=C(O)c1cn(-c2cccc(Oc3ccc([N+](=O)[O-])cc3)c2)cn1
InChIInChI=1S/C16H11N3O5/c20-16(21)15-9-18(10-17-15)12-2-1-3-14(8-12)24-13-6-4-11(5-7-13)19(22)23/h1-10H,(H,20,21)
InChIKeyLUQBOGNAKDKDLN-UHFFFAOYSA-N
MW325.28 g/mol
LogP3.27
Rot. Bonds5

About 1-[3-(4-nitrophenoxy)phenyl]imidazole-4-carboxylic acid

1-[3-(4-nitrophenoxy)phenyl]imidazole-4-carboxylic acid (PubChem CID 19801913) has the molecular formula C16H11N3O5 and a molecular weight of 325.28 g/mol. Its IUPAC name is 1-[3-(4-nitrophenoxy)phenyl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-(4-nitrophenoxy)phenyl]imidazole-4-carboxylic acid
PubChem CID19801913
Molecular FormulaC16H11N3O5
Molecular Weight325.28 g/mol
Exact Mass325.07
IUPAC Name1-[3-(4-nitrophenoxy)phenyl]imidazole-4-carboxylic acid
SMILESO=C(O)c1cn(-c2cccc(Oc3ccc([N+](=O)[O-])cc3)c2)cn1
InChIInChI=1S/C16H11N3O5/c20-16(21)15-9-18(10-17-15)12-2-1-3-14(8-12)24-13-6-4-11(5-7-13)19(22)23/h1-10H,(H,20,21)
InChIKeyLUQBOGNAKDKDLN-UHFFFAOYSA-N
XLogP3.27
TPSA107.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.28
LogP ≤ 53.27
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 1-[3-(4-nitrophenoxy)phenyl]imidazole-4-carboxylic acid?
The IUPAC name of 1-[3-(4-nitrophenoxy)phenyl]imidazole-4-carboxylic acid (CID 19801913) is 1-[3-(4-nitrophenoxy)phenyl]imidazole-4-carboxylic acid.
What is the SMILES notation for 1-[3-(4-nitrophenoxy)phenyl]imidazole-4-carboxylic acid?
The canonical SMILES for 1-[3-(4-nitrophenoxy)phenyl]imidazole-4-carboxylic acid is O=C(O)c1cn(-c2cccc(Oc3ccc([N+](=O)[O-])cc3)c2)cn1.
What is the InChIKey of 1-[3-(4-nitrophenoxy)phenyl]imidazole-4-carboxylic acid?
The InChIKey is LUQBOGNAKDKDLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O5/c20-16(21)15-9-18(10-17-15)12-2-1-3-14(8-12)24-13-6-4-11(5-7-13)19(22)23/h1-10H,(H,20,21).
What are the key properties of 1-[3-(4-nitrophenoxy)phenyl]imidazole-4-carboxylic acid?
1-[3-(4-nitrophenoxy)phenyl]imidazole-4-carboxylic acid has a molecular weight of 325.28 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-nitrophenoxy)phenyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 19801913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).