1-(2-chloro-5-nitrophenyl)sulfonyl-2-methylimidazole

C10H8ClN3O4S — CID 775762

IUPAC1-(2-chloro-5-nitrophenyl)sulfonyl-2-methylimidazole
SMILESCc1nccn1S(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C10H8ClN3O4S/c1-7-12-4-5-13(7)19(17,18)10-6-8(14(15)16)2-3-9(10)11/h2-6H,1H3
InChIKeyOLKHBCFYEBJJBG-UHFFFAOYSA-N
MW301.71 g/mol
LogP1.99
Rot. Bonds3

About 1-(2-chloro-5-nitrophenyl)sulfonyl-2-methylimidazole

1-(2-chloro-5-nitrophenyl)sulfonyl-2-methylimidazole (PubChem CID 775762) has the molecular formula C10H8ClN3O4S and a molecular weight of 301.71 g/mol. Its IUPAC name is 1-(2-chloro-5-nitrophenyl)sulfonyl-2-methylimidazole.

Molecular Properties

Compound Name1-(2-chloro-5-nitrophenyl)sulfonyl-2-methylimidazole
PubChem CID775762
Molecular FormulaC10H8ClN3O4S
Molecular Weight301.71 g/mol
Exact Mass300.99
IUPAC Name1-(2-chloro-5-nitrophenyl)sulfonyl-2-methylimidazole
SMILESCc1nccn1S(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C10H8ClN3O4S/c1-7-12-4-5-13(7)19(17,18)10-6-8(14(15)16)2-3-9(10)11/h2-6H,1H3
InChIKeyOLKHBCFYEBJJBG-UHFFFAOYSA-N
XLogP1.99
TPSA95.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.71
LogP ≤ 51.99
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-chloro-5-nitrophenyl)sulfonyl-2-methylimidazole?
The IUPAC name of 1-(2-chloro-5-nitrophenyl)sulfonyl-2-methylimidazole (CID 775762) is 1-(2-chloro-5-nitrophenyl)sulfonyl-2-methylimidazole.
What is the SMILES notation for 1-(2-chloro-5-nitrophenyl)sulfonyl-2-methylimidazole?
The canonical SMILES for 1-(2-chloro-5-nitrophenyl)sulfonyl-2-methylimidazole is Cc1nccn1S(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 1-(2-chloro-5-nitrophenyl)sulfonyl-2-methylimidazole?
The InChIKey is OLKHBCFYEBJJBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClN3O4S/c1-7-12-4-5-13(7)19(17,18)10-6-8(14(15)16)2-3-9(10)11/h2-6H,1H3.
What are the key properties of 1-(2-chloro-5-nitrophenyl)sulfonyl-2-methylimidazole?
1-(2-chloro-5-nitrophenyl)sulfonyl-2-methylimidazole has a molecular weight of 301.71 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-nitrophenyl)sulfonyl-2-methylimidazole is sourced from PubChem (CID 775762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).