1-methyl-2-(2-nitrophenyl)sulfanylimidazole

C10H9N3O2S — CID 3377097

IUPAC1-methyl-2-(2-nitrophenyl)sulfanylimidazole
SMILESCn1ccnc1Sc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C10H9N3O2S/c1-12-7-6-11-10(12)16-9-5-3-2-4-8(9)13(14)15/h2-7H,1H3
InChIKeyCGRSQJHPAIOJOD-UHFFFAOYSA-N
MW235.27 g/mol
LogP2.48
Rot. Bonds3

About 1-methyl-2-(2-nitrophenyl)sulfanylimidazole

1-methyl-2-(2-nitrophenyl)sulfanylimidazole (PubChem CID 3377097) has the molecular formula C10H9N3O2S and a molecular weight of 235.27 g/mol. Its IUPAC name is 1-methyl-2-(2-nitrophenyl)sulfanylimidazole.

Molecular Properties

Compound Name1-methyl-2-(2-nitrophenyl)sulfanylimidazole
PubChem CID3377097
Molecular FormulaC10H9N3O2S
Molecular Weight235.27 g/mol
Exact Mass235.04
IUPAC Name1-methyl-2-(2-nitrophenyl)sulfanylimidazole
SMILESCn1ccnc1Sc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C10H9N3O2S/c1-12-7-6-11-10(12)16-9-5-3-2-4-8(9)13(14)15/h2-7H,1H3
InChIKeyCGRSQJHPAIOJOD-UHFFFAOYSA-N
XLogP2.48
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.27
LogP ≤ 52.48
H-Bond Donors ≤ 50
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 1-methyl-2-(2-nitrophenyl)sulfanylimidazole?
The IUPAC name of 1-methyl-2-(2-nitrophenyl)sulfanylimidazole (CID 3377097) is 1-methyl-2-(2-nitrophenyl)sulfanylimidazole.
What is the SMILES notation for 1-methyl-2-(2-nitrophenyl)sulfanylimidazole?
The canonical SMILES for 1-methyl-2-(2-nitrophenyl)sulfanylimidazole is Cn1ccnc1Sc1ccccc1[N+](=O)[O-].
What is the InChIKey of 1-methyl-2-(2-nitrophenyl)sulfanylimidazole?
The InChIKey is CGRSQJHPAIOJOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O2S/c1-12-7-6-11-10(12)16-9-5-3-2-4-8(9)13(14)15/h2-7H,1H3.
What are the key properties of 1-methyl-2-(2-nitrophenyl)sulfanylimidazole?
1-methyl-2-(2-nitrophenyl)sulfanylimidazole has a molecular weight of 235.27 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-(2-nitrophenyl)sulfanylimidazole is sourced from PubChem (CID 3377097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).