2-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethanesulfinic acid

C5H11N3O4S — CID 139596263

IUPAC2-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethanesulfinic acid
SMILESCN/C(=C\[N+](=O)[O-])NCCS(=O)O
InChIInChI=1S/C5H11N3O4S/c1-6-5(4-8(9)10)7-2-3-13(11)12/h4,6-7H,2-3H2,1H3,(H,11,12)/b5-4+
InChIKeyNMXQZBXZCBZSMN-SNAWJCMRSA-N
MW209.23 g/mol
LogP-0.91
Rot. Bonds6

About 2-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethanesulfinic acid

2-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethanesulfinic acid (PubChem CID 139596263) has the molecular formula C5H11N3O4S and a molecular weight of 209.23 g/mol. Its IUPAC name is 2-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethanesulfinic acid.

Molecular Properties

Compound Name2-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethanesulfinic acid
PubChem CID139596263
Molecular FormulaC5H11N3O4S
Molecular Weight209.23 g/mol
Exact Mass209.05
IUPAC Name2-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethanesulfinic acid
SMILESCN/C(=C\[N+](=O)[O-])NCCS(=O)O
InChIInChI=1S/C5H11N3O4S/c1-6-5(4-8(9)10)7-2-3-13(11)12/h4,6-7H,2-3H2,1H3,(H,11,12)/b5-4+
InChIKeyNMXQZBXZCBZSMN-SNAWJCMRSA-N
XLogP-0.91
TPSA104.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.23
LogP ≤ 5-0.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethanesulfinic acid?
The IUPAC name of 2-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethanesulfinic acid (CID 139596263) is 2-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethanesulfinic acid.
What is the SMILES notation for 2-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethanesulfinic acid?
The canonical SMILES for 2-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethanesulfinic acid is CN/C(=C\[N+](=O)[O-])NCCS(=O)O.
What is the InChIKey of 2-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethanesulfinic acid?
The InChIKey is NMXQZBXZCBZSMN-SNAWJCMRSA-N. The full InChI is InChI=1S/C5H11N3O4S/c1-6-5(4-8(9)10)7-2-3-13(11)12/h4,6-7H,2-3H2,1H3,(H,11,12)/b5-4+.
What are the key properties of 2-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethanesulfinic acid?
2-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethanesulfinic acid has a molecular weight of 209.23 g/mol, XLogP of -0.91, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethanesulfinic acid is sourced from PubChem (CID 139596263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).