2-methyl-4-[(5-nitrofuran-2-yl)methylideneamino]benzenesulfonic acid

C12H10N2O6S — CID 4199450

IUPAC2-methyl-4-[(5-nitrofuran-2-yl)methylideneamino]benzenesulfonic acid
SMILESCc1cc(/N=C/c2ccc([N+](=O)[O-])o2)ccc1S(=O)(=O)O
InChIInChI=1S/C12H10N2O6S/c1-8-6-9(2-4-11(8)21(17,18)19)13-7-10-3-5-12(20-10)14(15)16/h2-7H,1H3,(H,17,18,19)/b13-7+
InChIKeyNIAUVJXQFQGQMD-NTUHNPAUSA-N
MW310.29 g/mol
LogP2.49
Rot. Bonds4

About 2-methyl-4-[(5-nitrofuran-2-yl)methylideneamino]benzenesulfonic acid

2-methyl-4-[(5-nitrofuran-2-yl)methylideneamino]benzenesulfonic acid (PubChem CID 4199450) has the molecular formula C12H10N2O6S and a molecular weight of 310.29 g/mol. Its IUPAC name is 2-methyl-4-[(5-nitrofuran-2-yl)methylideneamino]benzenesulfonic acid.

Molecular Properties

Compound Name2-methyl-4-[(5-nitrofuran-2-yl)methylideneamino]benzenesulfonic acid
PubChem CID4199450
Molecular FormulaC12H10N2O6S
Molecular Weight310.29 g/mol
Exact Mass310.03
IUPAC Name2-methyl-4-[(5-nitrofuran-2-yl)methylideneamino]benzenesulfonic acid
SMILESCc1cc(/N=C/c2ccc([N+](=O)[O-])o2)ccc1S(=O)(=O)O
InChIInChI=1S/C12H10N2O6S/c1-8-6-9(2-4-11(8)21(17,18)19)13-7-10-3-5-12(20-10)14(15)16/h2-7H,1H3,(H,17,18,19)/b13-7+
InChIKeyNIAUVJXQFQGQMD-NTUHNPAUSA-N
XLogP2.49
TPSA123.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.29
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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-methyl-4-[(5-nitrofuran-2-yl)methylideneamino]benzenesulfonic acid?
The IUPAC name of 2-methyl-4-[(5-nitrofuran-2-yl)methylideneamino]benzenesulfonic acid (CID 4199450) is 2-methyl-4-[(5-nitrofuran-2-yl)methylideneamino]benzenesulfonic acid.
What is the SMILES notation for 2-methyl-4-[(5-nitrofuran-2-yl)methylideneamino]benzenesulfonic acid?
The canonical SMILES for 2-methyl-4-[(5-nitrofuran-2-yl)methylideneamino]benzenesulfonic acid is Cc1cc(/N=C/c2ccc([N+](=O)[O-])o2)ccc1S(=O)(=O)O.
What is the InChIKey of 2-methyl-4-[(5-nitrofuran-2-yl)methylideneamino]benzenesulfonic acid?
The InChIKey is NIAUVJXQFQGQMD-NTUHNPAUSA-N. The full InChI is InChI=1S/C12H10N2O6S/c1-8-6-9(2-4-11(8)21(17,18)19)13-7-10-3-5-12(20-10)14(15)16/h2-7H,1H3,(H,17,18,19)/b13-7+.
What are the key properties of 2-methyl-4-[(5-nitrofuran-2-yl)methylideneamino]benzenesulfonic acid?
2-methyl-4-[(5-nitrofuran-2-yl)methylideneamino]benzenesulfonic acid has a molecular weight of 310.29 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[(5-nitrofuran-2-yl)methylideneamino]benzenesulfonic acid is sourced from PubChem (CID 4199450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).