2-[2-(2-methoxy-4-nitrophenyl)-3-pyridazin-4-yl-1H-tetrazol-5-yl]benzenesulfonic acid

C18H15N7O6S — CID 129143555

IUPAC2-[2-(2-methoxy-4-nitrophenyl)-3-pyridazin-4-yl-1H-tetrazol-5-yl]benzenesulfonic acid
SMILESCOc1cc([N+](=O)[O-])ccc1N1NC(c2ccccc2S(=O)(=O)O)=NN1c1ccnnc1
InChIInChI=1S/C18H15N7O6S/c1-31-16-10-12(25(26)27)6-7-15(16)24-22-18(21-23(24)13-8-9-19-20-11-13)14-4-2-3-5-17(14)32(28,29)30/h2-11H,1H3,(H,21,22)(H,28,29,30)
InChIKeyOVMCXVXRXLTBIT-UHFFFAOYSA-N
MW457.43 g/mol
LogP1.75
Rot. Bonds6

About 2-[2-(2-methoxy-4-nitrophenyl)-3-pyridazin-4-yl-1H-tetrazol-5-yl]benzenesulfonic acid

2-[2-(2-methoxy-4-nitrophenyl)-3-pyridazin-4-yl-1H-tetrazol-5-yl]benzenesulfonic acid (PubChem CID 129143555) has the molecular formula C18H15N7O6S and a molecular weight of 457.43 g/mol. Its IUPAC name is 2-[2-(2-methoxy-4-nitrophenyl)-3-pyridazin-4-yl-1H-tetrazol-5-yl]benzenesulfonic acid.

Molecular Properties

Compound Name2-[2-(2-methoxy-4-nitrophenyl)-3-pyridazin-4-yl-1H-tetrazol-5-yl]benzenesulfonic acid
PubChem CID129143555
Molecular FormulaC18H15N7O6S
Molecular Weight457.43 g/mol
Exact Mass457.08
IUPAC Name2-[2-(2-methoxy-4-nitrophenyl)-3-pyridazin-4-yl-1H-tetrazol-5-yl]benzenesulfonic acid
SMILESCOc1cc([N+](=O)[O-])ccc1N1NC(c2ccccc2S(=O)(=O)O)=NN1c1ccnnc1
InChIInChI=1S/C18H15N7O6S/c1-31-16-10-12(25(26)27)6-7-15(16)24-22-18(21-23(24)13-8-9-19-20-11-13)14-4-2-3-5-17(14)32(28,29)30/h2-11H,1H3,(H,21,22)(H,28,29,30)
InChIKeyOVMCXVXRXLTBIT-UHFFFAOYSA-N
XLogP1.75
TPSA163.39 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.43
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methoxy-4-nitrophenyl)-3-pyridazin-4-yl-1H-tetrazol-5-yl]benzenesulfonic acid?
The IUPAC name of 2-[2-(2-methoxy-4-nitrophenyl)-3-pyridazin-4-yl-1H-tetrazol-5-yl]benzenesulfonic acid (CID 129143555) is 2-[2-(2-methoxy-4-nitrophenyl)-3-pyridazin-4-yl-1H-tetrazol-5-yl]benzenesulfonic acid.
What is the SMILES notation for 2-[2-(2-methoxy-4-nitrophenyl)-3-pyridazin-4-yl-1H-tetrazol-5-yl]benzenesulfonic acid?
The canonical SMILES for 2-[2-(2-methoxy-4-nitrophenyl)-3-pyridazin-4-yl-1H-tetrazol-5-yl]benzenesulfonic acid is COc1cc([N+](=O)[O-])ccc1N1NC(c2ccccc2S(=O)(=O)O)=NN1c1ccnnc1.
What is the InChIKey of 2-[2-(2-methoxy-4-nitrophenyl)-3-pyridazin-4-yl-1H-tetrazol-5-yl]benzenesulfonic acid?
The InChIKey is OVMCXVXRXLTBIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N7O6S/c1-31-16-10-12(25(26)27)6-7-15(16)24-22-18(21-23(24)13-8-9-19-20-11-13)14-4-2-3-5-17(14)32(28,29)30/h2-11H,1H3,(H,21,22)(H,28,29,30).
What are the key properties of 2-[2-(2-methoxy-4-nitrophenyl)-3-pyridazin-4-yl-1H-tetrazol-5-yl]benzenesulfonic acid?
2-[2-(2-methoxy-4-nitrophenyl)-3-pyridazin-4-yl-1H-tetrazol-5-yl]benzenesulfonic acid has a molecular weight of 457.43 g/mol, XLogP of 1.75, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methoxy-4-nitrophenyl)-3-pyridazin-4-yl-1H-tetrazol-5-yl]benzenesulfonic acid is sourced from PubChem (CID 129143555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).