4-(methylamino)-4-oxobut-2-enoate

C5H6NO3- — CID 6992861

IUPAC4-(methylamino)-4-oxobut-2-enoate
SMILESCNC(=O)C=CC(=O)[O-]
InChIInChI=1S/C5H7NO3/c1-6-4(7)2-3-5(8)9/h2-3H,1H3,(H,6,7)(H,8,9)/p-1
InChIKeyDFQUBYCHLQAFOW-UHFFFAOYSA-M
MW128.11 g/mol
LogP-1.96
Rot. Bonds2

About 4-(methylamino)-4-oxobut-2-enoate

4-(methylamino)-4-oxobut-2-enoate (PubChem CID 6992861) has the molecular formula C5H6NO3- and a molecular weight of 128.11 g/mol. Its IUPAC name is 4-(methylamino)-4-oxobut-2-enoate.

Molecular Properties

Compound Name4-(methylamino)-4-oxobut-2-enoate
PubChem CID6992861
Molecular FormulaC5H6NO3-
Molecular Weight128.11 g/mol
Exact Mass128.04
IUPAC Name4-(methylamino)-4-oxobut-2-enoate
SMILESCNC(=O)C=CC(=O)[O-]
InChIInChI=1S/C5H7NO3/c1-6-4(7)2-3-5(8)9/h2-3H,1H3,(H,6,7)(H,8,9)/p-1
InChIKeyDFQUBYCHLQAFOW-UHFFFAOYSA-M
XLogP-1.96
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.11
LogP ≤ 5-1.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N,N'-dimethylbut-2-enediamide
CID 54344026
(E)-but-2-enedioate
CID 5460307
(2Z,4Z)-N,N'-dimethylhexa-2,4-dienediamide
CID 102438921
4-(methylamino)-4-oxobut-2-enoyl chloride
CID 91428826
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
beryllium (Z)-but-2-enedioate
CID 140577680
tris((E)-but-2-enedioate);bis(ytterbium(3+))
CID 158085240
dizinc bis(but-2-enedioate)
CID 173264948

Frequently Asked Questions

What is the IUPAC name of 4-(methylamino)-4-oxobut-2-enoate?
The IUPAC name of 4-(methylamino)-4-oxobut-2-enoate (CID 6992861) is 4-(methylamino)-4-oxobut-2-enoate.
What is the SMILES notation for 4-(methylamino)-4-oxobut-2-enoate?
The canonical SMILES for 4-(methylamino)-4-oxobut-2-enoate is CNC(=O)C=CC(=O)[O-].
What is the InChIKey of 4-(methylamino)-4-oxobut-2-enoate?
The InChIKey is DFQUBYCHLQAFOW-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H7NO3/c1-6-4(7)2-3-5(8)9/h2-3H,1H3,(H,6,7)(H,8,9)/p-1.
What are the key properties of 4-(methylamino)-4-oxobut-2-enoate?
4-(methylamino)-4-oxobut-2-enoate has a molecular weight of 128.11 g/mol, XLogP of -1.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylamino)-4-oxobut-2-enoate is sourced from PubChem (CID 6992861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).