2-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethanesulfinate

C5H10N3O4S- — CID 139596262

IUPAC2-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethanesulfinate
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)/p-1/b5-4+
InChIKeyNMXQZBXZCBZSMN-SNAWJCMRSA-M
MW208.22 g/mol
LogP-1.25
Rot. Bonds6

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

2-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethanesulfinate (PubChem CID 139596262) has the molecular formula C5H10N3O4S- and a molecular weight of 208.22 g/mol. Its IUPAC name is 2-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethanesulfinate.

Molecular Properties

Compound Name2-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethanesulfinate
PubChem CID139596262
Molecular FormulaC5H10N3O4S-
Molecular Weight208.22 g/mol
Exact Mass208.04
IUPAC Name2-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethanesulfinate
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)/p-1/b5-4+
InChIKeyNMXQZBXZCBZSMN-SNAWJCMRSA-M
XLogP-1.25
TPSA107.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.22
LogP ≤ 5-1.25
H-Bond Donors ≤ 52
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'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

N-(2-Mercaptoethyl)-N'-methyl-2-nitro-1,1-ethenediamine
CID 181798
2-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethanethiol
CID 3037436
N~1~-Methyl-N'~1~-[2-(methylsulfanyl)ethyl]-2-nitroethene-1,1-diamine
CID 71407516
(E)-1-N-methyl-1-N'-(2-methylsulfanylethyl)-2-nitroethene-1,1-diamine
CID 88470542
2-(methylsulfinylmethyl)-3-[[(S)-methylsulfinyl]methyl]-4-nitro-1,2-dihydroimidazole
CID 9576883
2-[[(Z)-1-(methylamino)-2-nitroethenyl]amino]ethanethiol
CID 13254277
2-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethanesulfinic acid
CID 139596263

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethanesulfinate?
The IUPAC name of 2-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethanesulfinate (CID 139596262) is 2-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethanesulfinate.
What is the SMILES notation for 2-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethanesulfinate?
The canonical SMILES for 2-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethanesulfinate is CN/C(=C\[N+](=O)[O-])NCCS(=O)[O-].
What is the InChIKey of 2-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethanesulfinate?
The InChIKey is NMXQZBXZCBZSMN-SNAWJCMRSA-M. 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)/p-1/b5-4+.
What are the key properties of 2-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethanesulfinate?
2-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethanesulfinate has a molecular weight of 208.22 g/mol, XLogP of -1.25, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethanesulfinate is sourced from PubChem (CID 139596262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).