1-[2-[furan-2-yl(phenyl)methoxy]ethyl]-2-methyl-5-nitroimidazole

C17H17N3O4 — CID 5279027

IUPAC1-[2-[furan-2-yl(phenyl)methoxy]ethyl]-2-methyl-5-nitroimidazole
SMILESCc1ncc([N+](=O)[O-])n1CCOC(c1ccccc1)c1ccco1
InChIInChI=1S/C17H17N3O4/c1-13-18-12-16(20(21)22)19(13)9-11-24-17(15-8-5-10-23-15)14-6-3-2-4-7-14/h2-8,10,12,17H,9,11H2,1H3
InChIKeyYANMKFHJMVUOCL-UHFFFAOYSA-N
MW327.34 g/mol
LogP3.50
Rot. Bonds7

About 1-[2-[furan-2-yl(phenyl)methoxy]ethyl]-2-methyl-5-nitroimidazole

1-[2-[furan-2-yl(phenyl)methoxy]ethyl]-2-methyl-5-nitroimidazole (PubChem CID 5279027) has the molecular formula C17H17N3O4 and a molecular weight of 327.34 g/mol. Its IUPAC name is 1-[2-[furan-2-yl(phenyl)methoxy]ethyl]-2-methyl-5-nitroimidazole.

Molecular Properties

Compound Name1-[2-[furan-2-yl(phenyl)methoxy]ethyl]-2-methyl-5-nitroimidazole
PubChem CID5279027
Molecular FormulaC17H17N3O4
Molecular Weight327.34 g/mol
Exact Mass327.12
IUPAC Name1-[2-[furan-2-yl(phenyl)methoxy]ethyl]-2-methyl-5-nitroimidazole
SMILESCc1ncc([N+](=O)[O-])n1CCOC(c1ccccc1)c1ccco1
InChIInChI=1S/C17H17N3O4/c1-13-18-12-16(20(21)22)19(13)9-11-24-17(15-8-5-10-23-15)14-6-3-2-4-7-14/h2-8,10,12,17H,9,11H2,1H3
InChIKeyYANMKFHJMVUOCL-UHFFFAOYSA-N
XLogP3.50
TPSA83.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 53.50
H-Bond Donors ≤ 50
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-[2-[furan-2-yl(phenyl)methoxy]ethyl]-2-methyl-5-nitroimidazole?
The IUPAC name of 1-[2-[furan-2-yl(phenyl)methoxy]ethyl]-2-methyl-5-nitroimidazole (CID 5279027) is 1-[2-[furan-2-yl(phenyl)methoxy]ethyl]-2-methyl-5-nitroimidazole.
What is the SMILES notation for 1-[2-[furan-2-yl(phenyl)methoxy]ethyl]-2-methyl-5-nitroimidazole?
The canonical SMILES for 1-[2-[furan-2-yl(phenyl)methoxy]ethyl]-2-methyl-5-nitroimidazole is Cc1ncc([N+](=O)[O-])n1CCOC(c1ccccc1)c1ccco1.
What is the InChIKey of 1-[2-[furan-2-yl(phenyl)methoxy]ethyl]-2-methyl-5-nitroimidazole?
The InChIKey is YANMKFHJMVUOCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4/c1-13-18-12-16(20(21)22)19(13)9-11-24-17(15-8-5-10-23-15)14-6-3-2-4-7-14/h2-8,10,12,17H,9,11H2,1H3.
What are the key properties of 1-[2-[furan-2-yl(phenyl)methoxy]ethyl]-2-methyl-5-nitroimidazole?
1-[2-[furan-2-yl(phenyl)methoxy]ethyl]-2-methyl-5-nitroimidazole has a molecular weight of 327.34 g/mol, XLogP of 3.50, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[furan-2-yl(phenyl)methoxy]ethyl]-2-methyl-5-nitroimidazole is sourced from PubChem (CID 5279027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).