3-[(4-nitroimidazol-1-yl)methyl]-1-benzofuran-2-carboxylic acid

C13H9N3O5 — CID 28889459

IUPAC3-[(4-nitroimidazol-1-yl)methyl]-1-benzofuran-2-carboxylic acid
SMILESO=C(O)c1oc2ccccc2c1Cn1cnc([N+](=O)[O-])c1
InChIInChI=1S/C13H9N3O5/c17-13(18)12-9(8-3-1-2-4-10(8)21-12)5-15-6-11(14-7-15)16(19)20/h1-4,6-7H,5H2,(H,17,18)
InChIKeyAGPRSUIWKVUGJF-UHFFFAOYSA-N
MW287.23 g/mol
LogP2.28
Rot. Bonds4

About 3-[(4-nitroimidazol-1-yl)methyl]-1-benzofuran-2-carboxylic acid

3-[(4-nitroimidazol-1-yl)methyl]-1-benzofuran-2-carboxylic acid (PubChem CID 28889459) has the molecular formula C13H9N3O5 and a molecular weight of 287.23 g/mol. Its IUPAC name is 3-[(4-nitroimidazol-1-yl)methyl]-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name3-[(4-nitroimidazol-1-yl)methyl]-1-benzofuran-2-carboxylic acid
PubChem CID28889459
Molecular FormulaC13H9N3O5
Molecular Weight287.23 g/mol
Exact Mass287.05
IUPAC Name3-[(4-nitroimidazol-1-yl)methyl]-1-benzofuran-2-carboxylic acid
SMILESO=C(O)c1oc2ccccc2c1Cn1cnc([N+](=O)[O-])c1
InChIInChI=1S/C13H9N3O5/c17-13(18)12-9(8-3-1-2-4-10(8)21-12)5-15-6-11(14-7-15)16(19)20/h1-4,6-7H,5H2,(H,17,18)
InChIKeyAGPRSUIWKVUGJF-UHFFFAOYSA-N
XLogP2.28
TPSA111.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.23
LogP ≤ 52.28
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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Related Compounds

3-[(3-nitropyrazol-1-yl)methyl]-1-benzofuran-2-carboxylic acid
CID 61176058
3-[(3-cyano-1,2,4-triazol-1-yl)methyl]-1-benzofuran-2-carboxylic acid
CID 60709745
3-[(2-oxopyrimidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid
CID 28943249
3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1-benzofuran-2-carboxylic acid
CID 43581649
3-[(4-methylpiperidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid
CID 28943269
3-bromo-4-[(4-nitroimidazol-1-yl)methyl]benzoic acid
CID 102766087
3-(2-carboxy-1-benzofuran-3-yl)-1-benzofuran-2-carboxylic acid
CID 164666500
3-[(4-methyl-6-oxopyridazin-1-yl)methyl]-1-benzofuran-2-carboxylic acid
CID 106548427
3-[(2-oxoazepan-1-yl)methyl]-1-benzofuran-2-carboxylic acid
CID 28943253
2-chloro-3-[(4-nitroimidazol-1-yl)methyl]pyridine
CID 62470959
4-(4-nitroimidazol-1-yl)quinoline-2-carboxylic acid
CID 63374282
2-(4-nitroimidazol-1-yl)-N-(phenylcarbamoyl)acetamide
CID 24650223

Frequently Asked Questions

What is the IUPAC name of 3-[(4-nitroimidazol-1-yl)methyl]-1-benzofuran-2-carboxylic acid?
The IUPAC name of 3-[(4-nitroimidazol-1-yl)methyl]-1-benzofuran-2-carboxylic acid (CID 28889459) is 3-[(4-nitroimidazol-1-yl)methyl]-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 3-[(4-nitroimidazol-1-yl)methyl]-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 3-[(4-nitroimidazol-1-yl)methyl]-1-benzofuran-2-carboxylic acid is O=C(O)c1oc2ccccc2c1Cn1cnc([N+](=O)[O-])c1.
What is the InChIKey of 3-[(4-nitroimidazol-1-yl)methyl]-1-benzofuran-2-carboxylic acid?
The InChIKey is AGPRSUIWKVUGJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O5/c17-13(18)12-9(8-3-1-2-4-10(8)21-12)5-15-6-11(14-7-15)16(19)20/h1-4,6-7H,5H2,(H,17,18).
What are the key properties of 3-[(4-nitroimidazol-1-yl)methyl]-1-benzofuran-2-carboxylic acid?
3-[(4-nitroimidazol-1-yl)methyl]-1-benzofuran-2-carboxylic acid has a molecular weight of 287.23 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-nitroimidazol-1-yl)methyl]-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 28889459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).