diazanium;but-2-enedioate;chloroethene

C6H13ClN2O4 — CID 157489685

IUPACdiazanium;but-2-enedioate;chloroethene
SMILESC=CCl.O=C([O-])C=CC(=O)[O-].[NH4+].[NH4+]
InChIInChI=1S/C4H4O4.C2H3Cl.2H3N/c5-3(6)1-2-4(7)8;1-2-3;;/h1-2H,(H,5,6)(H,7,8);2H,1H2;2*1H3
InChIKeyBXCVXIMNFFIUSG-UHFFFAOYSA-N
MW212.63 g/mol
LogP-0.84
Rot. Bonds2

About diazanium;but-2-enedioate;chloroethene

diazanium;but-2-enedioate;chloroethene (PubChem CID 157489685) has the molecular formula C6H13ClN2O4 and a molecular weight of 212.63 g/mol. Its IUPAC name is diazanium;but-2-enedioate;chloroethene.

Molecular Properties

Compound Namediazanium;but-2-enedioate;chloroethene
PubChem CID157489685
Molecular FormulaC6H13ClN2O4
Molecular Weight212.63 g/mol
Exact Mass212.06
IUPAC Namediazanium;but-2-enedioate;chloroethene
SMILESC=CCl.O=C([O-])C=CC(=O)[O-].[NH4+].[NH4+]
InChIInChI=1S/C4H4O4.C2H3Cl.2H3N/c5-3(6)1-2-4(7)8;1-2-3;;/h1-2H,(H,5,6)(H,7,8);2H,1H2;2*1H3
InChIKeyBXCVXIMNFFIUSG-UHFFFAOYSA-N
XLogP-0.84
TPSA153.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.63
LogP ≤ 5-0.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

beryllium (Z)-but-2-enedioate
CID 140577680
(E)-but-2-enedioate
CID 5460307
dialuminum;tris((Z)-but-2-enedioate);ethene
CID 175091184
dicalcium bis((Z)-but-2-enedioate)
CID 160931000
but-2-enedioate;manganese(2+)
CID 57354505
disodium;(Z)-but-2-enedioate
CID 6364608
bis((Z)-but-2-enedioate);copper
CID 172736667
disodium;(2,3-13C2)but-2-enedioate
CID 118797082
tris((E)-but-2-enedioate);bis(ytterbium(3+))
CID 158085240
dizinc bis(but-2-enedioate)
CID 173264948
tris((Z)-but-2-enedioate);bis(cobalt(3+))
CID 158794595
tris((Z)-but-2-enedioate);neodymium
CID 139595444

Frequently Asked Questions

What is the IUPAC name of diazanium;but-2-enedioate;chloroethene?
The IUPAC name of diazanium;but-2-enedioate;chloroethene (CID 157489685) is diazanium;but-2-enedioate;chloroethene.
What is the SMILES notation for diazanium;but-2-enedioate;chloroethene?
The canonical SMILES for diazanium;but-2-enedioate;chloroethene is C=CCl.O=C([O-])C=CC(=O)[O-].[NH4+].[NH4+].
What is the InChIKey of diazanium;but-2-enedioate;chloroethene?
The InChIKey is BXCVXIMNFFIUSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4O4.C2H3Cl.2H3N/c5-3(6)1-2-4(7)8;1-2-3;;/h1-2H,(H,5,6)(H,7,8);2H,1H2;2*1H3.
What are the key properties of diazanium;but-2-enedioate;chloroethene?
diazanium;but-2-enedioate;chloroethene has a molecular weight of 212.63 g/mol, XLogP of -0.84, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diazanium;but-2-enedioate;chloroethene is sourced from PubChem (CID 157489685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).