(2-bromo-5-nitro-4-pyridinyl)-(4-methylphenyl)methanesulfinate

C13H10BrN2O4S- — CID 89440868

IUPAC(2-bromo-5-nitro-4-pyridinyl)-(4-methylphenyl)methanesulfinate
SMILESCc1ccc(C(c2cc(Br)ncc2[N+](=O)[O-])S(=O)[O-])cc1
InChIInChI=1S/C13H11BrN2O4S/c1-8-2-4-9(5-3-8)13(21(19)20)10-6-12(14)15-7-11(10)16(17)18/h2-7,13H,1H3,(H,19,20)/p-1
InChIKeyDTNULGRLDNTQBK-UHFFFAOYSA-M
MW370.20 g/mol
LogP3.03
Rot. Bonds4

About (2-bromo-5-nitro-4-pyridinyl)-(4-methylphenyl)methanesulfinate

(2-bromo-5-nitro-4-pyridinyl)-(4-methylphenyl)methanesulfinate (PubChem CID 89440868) has the molecular formula C13H10BrN2O4S- and a molecular weight of 370.20 g/mol. Its IUPAC name is (2-bromo-5-nitro-4-pyridinyl)-(4-methylphenyl)methanesulfinate.

Molecular Properties

Compound Name(2-bromo-5-nitro-4-pyridinyl)-(4-methylphenyl)methanesulfinate
PubChem CID89440868
Molecular FormulaC13H10BrN2O4S-
Molecular Weight370.20 g/mol
Exact Mass368.96
IUPAC Name(2-bromo-5-nitro-4-pyridinyl)-(4-methylphenyl)methanesulfinate
SMILESCc1ccc(C(c2cc(Br)ncc2[N+](=O)[O-])S(=O)[O-])cc1
InChIInChI=1S/C13H11BrN2O4S/c1-8-2-4-9(5-3-8)13(21(19)20)10-6-12(14)15-7-11(10)16(17)18/h2-7,13H,1H3,(H,19,20)/p-1
InChIKeyDTNULGRLDNTQBK-UHFFFAOYSA-M
XLogP3.03
TPSA96.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.20
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-bromo-5-nitro-4-pyridinyl)-(4-methylphenyl)methanesulfinate?
The IUPAC name of (2-bromo-5-nitro-4-pyridinyl)-(4-methylphenyl)methanesulfinate (CID 89440868) is (2-bromo-5-nitro-4-pyridinyl)-(4-methylphenyl)methanesulfinate.
What is the SMILES notation for (2-bromo-5-nitro-4-pyridinyl)-(4-methylphenyl)methanesulfinate?
The canonical SMILES for (2-bromo-5-nitro-4-pyridinyl)-(4-methylphenyl)methanesulfinate is Cc1ccc(C(c2cc(Br)ncc2[N+](=O)[O-])S(=O)[O-])cc1.
What is the InChIKey of (2-bromo-5-nitro-4-pyridinyl)-(4-methylphenyl)methanesulfinate?
The InChIKey is DTNULGRLDNTQBK-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H11BrN2O4S/c1-8-2-4-9(5-3-8)13(21(19)20)10-6-12(14)15-7-11(10)16(17)18/h2-7,13H,1H3,(H,19,20)/p-1.
What are the key properties of (2-bromo-5-nitro-4-pyridinyl)-(4-methylphenyl)methanesulfinate?
(2-bromo-5-nitro-4-pyridinyl)-(4-methylphenyl)methanesulfinate has a molecular weight of 370.20 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-5-nitro-4-pyridinyl)-(4-methylphenyl)methanesulfinate is sourced from PubChem (CID 89440868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).