(Z)-4-(methylamino)-4-oxobut-2-enoic acid

C5H7NO3 — CID 5354909

IUPAC(Z)-4-(methylamino)-4-oxobut-2-enoic acid
SMILESCNC(=O)/C=C\C(=O)O
InChIInChI=1S/C5H7NO3/c1-6-4(7)2-3-5(8)9/h2-3H,1H3,(H,6,7)(H,8,9)/b3-2-
InChIKeyDFQUBYCHLQAFOW-IHWYPQMZSA-N
MW129.11 g/mol
LogP-0.63
Rot. Bonds2

About (Z)-4-(methylamino)-4-oxobut-2-enoic acid

(Z)-4-(methylamino)-4-oxobut-2-enoic acid (PubChem CID 5354909) has the molecular formula C5H7NO3 and a molecular weight of 129.11 g/mol. Its IUPAC name is (Z)-4-(methylamino)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-(methylamino)-4-oxobut-2-enoic acid
PubChem CID5354909
Molecular FormulaC5H7NO3
Molecular Weight129.11 g/mol
Exact Mass129.04
IUPAC Name(Z)-4-(methylamino)-4-oxobut-2-enoic acid
SMILESCNC(=O)/C=C\C(=O)O
InChIInChI=1S/C5H7NO3/c1-6-4(7)2-3-5(8)9/h2-3H,1H3,(H,6,7)(H,8,9)/b3-2-
InChIKeyDFQUBYCHLQAFOW-IHWYPQMZSA-N
XLogP-0.63
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.11
LogP ≤ 5-0.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-(methylamino)-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-(methylamino)-4-oxobut-2-enoic acid (CID 5354909) is (Z)-4-(methylamino)-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-(methylamino)-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-(methylamino)-4-oxobut-2-enoic acid is CNC(=O)/C=C\C(=O)O.
What is the InChIKey of (Z)-4-(methylamino)-4-oxobut-2-enoic acid?
The InChIKey is DFQUBYCHLQAFOW-IHWYPQMZSA-N. 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)/b3-2-.
What are the key properties of (Z)-4-(methylamino)-4-oxobut-2-enoic acid?
(Z)-4-(methylamino)-4-oxobut-2-enoic acid has a molecular weight of 129.11 g/mol, XLogP of -0.63, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(methylamino)-4-oxobut-2-enoic acid is sourced from PubChem (CID 5354909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).