2-[2-(3-methoxy-4-nitrophenyl)-1H-imidazol-5-yl]acetic acid

C12H11N3O5 — CID 67095142

IUPAC2-[2-(3-methoxy-4-nitrophenyl)-1H-imidazol-5-yl]acetic acid
SMILESCOc1cc(-c2ncc(CC(=O)O)[nH]2)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H11N3O5/c1-20-10-4-7(2-3-9(10)15(18)19)12-13-6-8(14-12)5-11(16)17/h2-4,6H,5H2,1H3,(H,13,14)(H,16,17)
InChIKeyGWRIFRQWJSVHOJ-UHFFFAOYSA-N
MW277.24 g/mol
LogP1.62
Rot. Bonds5

About 2-[2-(3-methoxy-4-nitrophenyl)-1H-imidazol-5-yl]acetic acid

2-[2-(3-methoxy-4-nitrophenyl)-1H-imidazol-5-yl]acetic acid (PubChem CID 67095142) has the molecular formula C12H11N3O5 and a molecular weight of 277.24 g/mol. Its IUPAC name is 2-[2-(3-methoxy-4-nitrophenyl)-1H-imidazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(3-methoxy-4-nitrophenyl)-1H-imidazol-5-yl]acetic acid
PubChem CID67095142
Molecular FormulaC12H11N3O5
Molecular Weight277.24 g/mol
Exact Mass277.07
IUPAC Name2-[2-(3-methoxy-4-nitrophenyl)-1H-imidazol-5-yl]acetic acid
SMILESCOc1cc(-c2ncc(CC(=O)O)[nH]2)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H11N3O5/c1-20-10-4-7(2-3-9(10)15(18)19)12-13-6-8(14-12)5-11(16)17/h2-4,6H,5H2,1H3,(H,13,14)(H,16,17)
InChIKeyGWRIFRQWJSVHOJ-UHFFFAOYSA-N
XLogP1.62
TPSA118.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.24
LogP ≤ 51.62
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-[2-(3-methoxy-4-nitrophenyl)-1H-imidazol-5-yl]acetic acid?
The IUPAC name of 2-[2-(3-methoxy-4-nitrophenyl)-1H-imidazol-5-yl]acetic acid (CID 67095142) is 2-[2-(3-methoxy-4-nitrophenyl)-1H-imidazol-5-yl]acetic acid.
What is the SMILES notation for 2-[2-(3-methoxy-4-nitrophenyl)-1H-imidazol-5-yl]acetic acid?
The canonical SMILES for 2-[2-(3-methoxy-4-nitrophenyl)-1H-imidazol-5-yl]acetic acid is COc1cc(-c2ncc(CC(=O)O)[nH]2)ccc1[N+](=O)[O-].
What is the InChIKey of 2-[2-(3-methoxy-4-nitrophenyl)-1H-imidazol-5-yl]acetic acid?
The InChIKey is GWRIFRQWJSVHOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O5/c1-20-10-4-7(2-3-9(10)15(18)19)12-13-6-8(14-12)5-11(16)17/h2-4,6H,5H2,1H3,(H,13,14)(H,16,17).
What are the key properties of 2-[2-(3-methoxy-4-nitrophenyl)-1H-imidazol-5-yl]acetic acid?
2-[2-(3-methoxy-4-nitrophenyl)-1H-imidazol-5-yl]acetic acid has a molecular weight of 277.24 g/mol, XLogP of 1.62, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-methoxy-4-nitrophenyl)-1H-imidazol-5-yl]acetic acid is sourced from PubChem (CID 67095142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).