2-methyl-5-nitro-1-[2-[phenyl(thiophen-2-yl)methoxy]ethyl]imidazole

C17H17N3O3S — CID 5279016

IUPAC2-methyl-5-nitro-1-[2-[phenyl(thiophen-2-yl)methoxy]ethyl]imidazole
SMILESCc1ncc([N+](=O)[O-])n1CCOC(c1ccccc1)c1cccs1
InChIInChI=1S/C17H17N3O3S/c1-13-18-12-16(20(21)22)19(13)9-10-23-17(15-8-5-11-24-15)14-6-3-2-4-7-14/h2-8,11-12,17H,9-10H2,1H3
InChIKeyJRQQNOLNICYJLG-UHFFFAOYSA-N
MW343.41 g/mol
LogP3.97
Rot. Bonds7

About 2-methyl-5-nitro-1-[2-[phenyl(thiophen-2-yl)methoxy]ethyl]imidazole

2-methyl-5-nitro-1-[2-[phenyl(thiophen-2-yl)methoxy]ethyl]imidazole (PubChem CID 5279016) has the molecular formula C17H17N3O3S and a molecular weight of 343.41 g/mol. Its IUPAC name is 2-methyl-5-nitro-1-[2-[phenyl(thiophen-2-yl)methoxy]ethyl]imidazole.

Molecular Properties

Compound Name2-methyl-5-nitro-1-[2-[phenyl(thiophen-2-yl)methoxy]ethyl]imidazole
PubChem CID5279016
Molecular FormulaC17H17N3O3S
Molecular Weight343.41 g/mol
Exact Mass343.10
IUPAC Name2-methyl-5-nitro-1-[2-[phenyl(thiophen-2-yl)methoxy]ethyl]imidazole
SMILESCc1ncc([N+](=O)[O-])n1CCOC(c1ccccc1)c1cccs1
InChIInChI=1S/C17H17N3O3S/c1-13-18-12-16(20(21)22)19(13)9-10-23-17(15-8-5-11-24-15)14-6-3-2-4-7-14/h2-8,11-12,17H,9-10H2,1H3
InChIKeyJRQQNOLNICYJLG-UHFFFAOYSA-N
XLogP3.97
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 53.97
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 2-methyl-5-nitro-1-[2-[phenyl(thiophen-2-yl)methoxy]ethyl]imidazole?
The IUPAC name of 2-methyl-5-nitro-1-[2-[phenyl(thiophen-2-yl)methoxy]ethyl]imidazole (CID 5279016) is 2-methyl-5-nitro-1-[2-[phenyl(thiophen-2-yl)methoxy]ethyl]imidazole.
What is the SMILES notation for 2-methyl-5-nitro-1-[2-[phenyl(thiophen-2-yl)methoxy]ethyl]imidazole?
The canonical SMILES for 2-methyl-5-nitro-1-[2-[phenyl(thiophen-2-yl)methoxy]ethyl]imidazole is Cc1ncc([N+](=O)[O-])n1CCOC(c1ccccc1)c1cccs1.
What is the InChIKey of 2-methyl-5-nitro-1-[2-[phenyl(thiophen-2-yl)methoxy]ethyl]imidazole?
The InChIKey is JRQQNOLNICYJLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3S/c1-13-18-12-16(20(21)22)19(13)9-10-23-17(15-8-5-11-24-15)14-6-3-2-4-7-14/h2-8,11-12,17H,9-10H2,1H3.
What are the key properties of 2-methyl-5-nitro-1-[2-[phenyl(thiophen-2-yl)methoxy]ethyl]imidazole?
2-methyl-5-nitro-1-[2-[phenyl(thiophen-2-yl)methoxy]ethyl]imidazole has a molecular weight of 343.41 g/mol, XLogP of 3.97, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-nitro-1-[2-[phenyl(thiophen-2-yl)methoxy]ethyl]imidazole is sourced from PubChem (CID 5279016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).