amino 2-nitroethanesulfonate

C2H6N2O5S — CID 134595076

IUPACamino 2-nitroethanesulfonate
SMILESNOS(=O)(=O)CC[N+](=O)[O-]
InChIInChI=1S/C2H6N2O5S/c3-9-10(7,8)2-1-4(5)6/h1-3H2
InChIKeyBNRASSXDMBYONM-UHFFFAOYSA-N
MW170.15 g/mol
LogP-1.52
Rot. Bonds4

About amino 2-nitroethanesulfonate

amino 2-nitroethanesulfonate (PubChem CID 134595076) has the molecular formula C2H6N2O5S and a molecular weight of 170.15 g/mol. Its IUPAC name is amino 2-nitroethanesulfonate.

Molecular Properties

Compound Nameamino 2-nitroethanesulfonate
PubChem CID134595076
Molecular FormulaC2H6N2O5S
Molecular Weight170.15 g/mol
Exact Mass170.00
IUPAC Nameamino 2-nitroethanesulfonate
SMILESNOS(=O)(=O)CC[N+](=O)[O-]
InChIInChI=1S/C2H6N2O5S/c3-9-10(7,8)2-1-4(5)6/h1-3H2
InChIKeyBNRASSXDMBYONM-UHFFFAOYSA-N
XLogP-1.52
TPSA112.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.15
LogP ≤ 5-1.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze amino 2-nitroethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of amino 2-nitroethanesulfonate?
The IUPAC name of amino 2-nitroethanesulfonate (CID 134595076) is amino 2-nitroethanesulfonate.
What is the SMILES notation for amino 2-nitroethanesulfonate?
The canonical SMILES for amino 2-nitroethanesulfonate is NOS(=O)(=O)CC[N+](=O)[O-].
What is the InChIKey of amino 2-nitroethanesulfonate?
The InChIKey is BNRASSXDMBYONM-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H6N2O5S/c3-9-10(7,8)2-1-4(5)6/h1-3H2.
What are the key properties of amino 2-nitroethanesulfonate?
amino 2-nitroethanesulfonate has a molecular weight of 170.15 g/mol, XLogP of -1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for amino 2-nitroethanesulfonate is sourced from PubChem (CID 134595076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).