2-(4-methylphenyl)sulfonyl-3-nitropyridine

C12H10N2O4S — CID 1491276

IUPAC2-(4-methylphenyl)sulfonyl-3-nitropyridine
SMILESCc1ccc(S(=O)(=O)c2ncccc2[N+](=O)[O-])cc1
InChIInChI=1S/C12H10N2O4S/c1-9-4-6-10(7-5-9)19(17,18)12-11(14(15)16)3-2-8-13-12/h2-8H,1H3
InChIKeyRQVPHAQDHVQDAD-UHFFFAOYSA-N
MW278.29 g/mol
LogP2.13
Rot. Bonds3

About 2-(4-methylphenyl)sulfonyl-3-nitropyridine

2-(4-methylphenyl)sulfonyl-3-nitropyridine (PubChem CID 1491276) has the molecular formula C12H10N2O4S and a molecular weight of 278.29 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfonyl-3-nitropyridine.

Molecular Properties

Compound Name2-(4-methylphenyl)sulfonyl-3-nitropyridine
PubChem CID1491276
Molecular FormulaC12H10N2O4S
Molecular Weight278.29 g/mol
Exact Mass278.04
IUPAC Name2-(4-methylphenyl)sulfonyl-3-nitropyridine
SMILESCc1ccc(S(=O)(=O)c2ncccc2[N+](=O)[O-])cc1
InChIInChI=1S/C12H10N2O4S/c1-9-4-6-10(7-5-9)19(17,18)12-11(14(15)16)3-2-8-13-12/h2-8H,1H3
InChIKeyRQVPHAQDHVQDAD-UHFFFAOYSA-N
XLogP2.13
TPSA90.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.29
LogP ≤ 52.13
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 2-(4-methylphenyl)sulfonyl-3-nitropyridine?
The IUPAC name of 2-(4-methylphenyl)sulfonyl-3-nitropyridine (CID 1491276) is 2-(4-methylphenyl)sulfonyl-3-nitropyridine.
What is the SMILES notation for 2-(4-methylphenyl)sulfonyl-3-nitropyridine?
The canonical SMILES for 2-(4-methylphenyl)sulfonyl-3-nitropyridine is Cc1ccc(S(=O)(=O)c2ncccc2[N+](=O)[O-])cc1.
What is the InChIKey of 2-(4-methylphenyl)sulfonyl-3-nitropyridine?
The InChIKey is RQVPHAQDHVQDAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O4S/c1-9-4-6-10(7-5-9)19(17,18)12-11(14(15)16)3-2-8-13-12/h2-8H,1H3.
What are the key properties of 2-(4-methylphenyl)sulfonyl-3-nitropyridine?
2-(4-methylphenyl)sulfonyl-3-nitropyridine has a molecular weight of 278.29 g/mol, XLogP of 2.13, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)sulfonyl-3-nitropyridine is sourced from PubChem (CID 1491276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).