(2-methylsulfanylimidazol-1-yl)-(2-nitrophenyl)methanone

C11H9N3O3S — CID 696705

IUPAC(2-methylsulfanylimidazol-1-yl)-(2-nitrophenyl)methanone
SMILESCSc1nccn1C(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H9N3O3S/c1-18-11-12-6-7-13(11)10(15)8-4-2-3-5-9(8)14(16)17/h2-7H,1H3
InChIKeyCQAPYACLBNEAAL-UHFFFAOYSA-N
MW263.28 g/mol
LogP2.20
Rot. Bonds3

About (2-methylsulfanylimidazol-1-yl)-(2-nitrophenyl)methanone

(2-methylsulfanylimidazol-1-yl)-(2-nitrophenyl)methanone (PubChem CID 696705) has the molecular formula C11H9N3O3S and a molecular weight of 263.28 g/mol. Its IUPAC name is (2-methylsulfanylimidazol-1-yl)-(2-nitrophenyl)methanone.

Molecular Properties

Compound Name(2-methylsulfanylimidazol-1-yl)-(2-nitrophenyl)methanone
PubChem CID696705
Molecular FormulaC11H9N3O3S
Molecular Weight263.28 g/mol
Exact Mass263.04
IUPAC Name(2-methylsulfanylimidazol-1-yl)-(2-nitrophenyl)methanone
SMILESCSc1nccn1C(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H9N3O3S/c1-18-11-12-6-7-13(11)10(15)8-4-2-3-5-9(8)14(16)17/h2-7H,1H3
InChIKeyCQAPYACLBNEAAL-UHFFFAOYSA-N
XLogP2.20
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.28
LogP ≤ 52.20
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-methylsulfanylimidazol-1-yl)-(2-nitrophenyl)methanone?
The IUPAC name of (2-methylsulfanylimidazol-1-yl)-(2-nitrophenyl)methanone (CID 696705) is (2-methylsulfanylimidazol-1-yl)-(2-nitrophenyl)methanone.
What is the SMILES notation for (2-methylsulfanylimidazol-1-yl)-(2-nitrophenyl)methanone?
The canonical SMILES for (2-methylsulfanylimidazol-1-yl)-(2-nitrophenyl)methanone is CSc1nccn1C(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of (2-methylsulfanylimidazol-1-yl)-(2-nitrophenyl)methanone?
The InChIKey is CQAPYACLBNEAAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O3S/c1-18-11-12-6-7-13(11)10(15)8-4-2-3-5-9(8)14(16)17/h2-7H,1H3.
What are the key properties of (2-methylsulfanylimidazol-1-yl)-(2-nitrophenyl)methanone?
(2-methylsulfanylimidazol-1-yl)-(2-nitrophenyl)methanone has a molecular weight of 263.28 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylsulfanylimidazol-1-yl)-(2-nitrophenyl)methanone is sourced from PubChem (CID 696705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).