[2-imino-2-(5-nitro-1-benzofuran-2-yl)ethyl] methanesulfonate

C11H10N2O6S — CID 22301861

IUPAC[2-imino-2-(5-nitro-1-benzofuran-2-yl)ethyl] methanesulfonate
SMILES[H]/N=C(\COS(C)(=O)=O)c1cc2cc([N+](=O)[O-])ccc2o1
InChIInChI=1S/C11H10N2O6S/c1-20(16,17)18-6-9(12)11-5-7-4-8(13(14)15)2-3-10(7)19-11/h2-5,12H,6H2,1H3/b12-9+
InChIKeyCDGQRWXLOSQMFU-FMIVXFBMSA-N
MW298.28 g/mol
LogP1.69
Rot. Bonds5

About [2-imino-2-(5-nitro-1-benzofuran-2-yl)ethyl] methanesulfonate

[2-imino-2-(5-nitro-1-benzofuran-2-yl)ethyl] methanesulfonate (PubChem CID 22301861) has the molecular formula C11H10N2O6S and a molecular weight of 298.28 g/mol. Its IUPAC name is [2-imino-2-(5-nitro-1-benzofuran-2-yl)ethyl] methanesulfonate.

Molecular Properties

Compound Name[2-imino-2-(5-nitro-1-benzofuran-2-yl)ethyl] methanesulfonate
PubChem CID22301861
Molecular FormulaC11H10N2O6S
Molecular Weight298.28 g/mol
Exact Mass298.03
IUPAC Name[2-imino-2-(5-nitro-1-benzofuran-2-yl)ethyl] methanesulfonate
SMILES[H]/N=C(\COS(C)(=O)=O)c1cc2cc([N+](=O)[O-])ccc2o1
InChIInChI=1S/C11H10N2O6S/c1-20(16,17)18-6-9(12)11-5-7-4-8(13(14)15)2-3-10(7)19-11/h2-5,12H,6H2,1H3/b12-9+
InChIKeyCDGQRWXLOSQMFU-FMIVXFBMSA-N
XLogP1.69
TPSA123.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.28
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-imino-2-(5-nitro-1-benzofuran-2-yl)ethyl] methanesulfonate?
The IUPAC name of [2-imino-2-(5-nitro-1-benzofuran-2-yl)ethyl] methanesulfonate (CID 22301861) is [2-imino-2-(5-nitro-1-benzofuran-2-yl)ethyl] methanesulfonate.
What is the SMILES notation for [2-imino-2-(5-nitro-1-benzofuran-2-yl)ethyl] methanesulfonate?
The canonical SMILES for [2-imino-2-(5-nitro-1-benzofuran-2-yl)ethyl] methanesulfonate is [H]/N=C(\COS(C)(=O)=O)c1cc2cc([N+](=O)[O-])ccc2o1.
What is the InChIKey of [2-imino-2-(5-nitro-1-benzofuran-2-yl)ethyl] methanesulfonate?
The InChIKey is CDGQRWXLOSQMFU-FMIVXFBMSA-N. The full InChI is InChI=1S/C11H10N2O6S/c1-20(16,17)18-6-9(12)11-5-7-4-8(13(14)15)2-3-10(7)19-11/h2-5,12H,6H2,1H3/b12-9+.
What are the key properties of [2-imino-2-(5-nitro-1-benzofuran-2-yl)ethyl] methanesulfonate?
[2-imino-2-(5-nitro-1-benzofuran-2-yl)ethyl] methanesulfonate has a molecular weight of 298.28 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-imino-2-(5-nitro-1-benzofuran-2-yl)ethyl] methanesulfonate is sourced from PubChem (CID 22301861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).