3-methyl-4-(methylamino)-4-oxobut-2-enoic acid

C6H9NO3 — CID 54548583

IUPAC3-methyl-4-(methylamino)-4-oxobut-2-enoic acid
SMILESCNC(=O)C(C)=CC(=O)O
InChIInChI=1S/C6H9NO3/c1-4(3-5(8)9)6(10)7-2/h3H,1-2H3,(H,7,10)(H,8,9)
InChIKeyZIHOLHBXIRCXMQ-UHFFFAOYSA-N
MW143.14 g/mol
LogP-0.24
Rot. Bonds2

About 3-methyl-4-(methylamino)-4-oxobut-2-enoic acid

3-methyl-4-(methylamino)-4-oxobut-2-enoic acid (PubChem CID 54548583) has the molecular formula C6H9NO3 and a molecular weight of 143.14 g/mol. Its IUPAC name is 3-methyl-4-(methylamino)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name3-methyl-4-(methylamino)-4-oxobut-2-enoic acid
PubChem CID54548583
Molecular FormulaC6H9NO3
Molecular Weight143.14 g/mol
Exact Mass143.06
IUPAC Name3-methyl-4-(methylamino)-4-oxobut-2-enoic acid
SMILESCNC(=O)C(C)=CC(=O)O
InChIInChI=1S/C6H9NO3/c1-4(3-5(8)9)6(10)7-2/h3H,1-2H3,(H,7,10)(H,8,9)
InChIKeyZIHOLHBXIRCXMQ-UHFFFAOYSA-N
XLogP-0.24
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.14
LogP ≤ 5-0.24
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 3-methyl-4-(methylamino)-4-oxobut-2-enoic acid?
The IUPAC name of 3-methyl-4-(methylamino)-4-oxobut-2-enoic acid (CID 54548583) is 3-methyl-4-(methylamino)-4-oxobut-2-enoic acid.
What is the SMILES notation for 3-methyl-4-(methylamino)-4-oxobut-2-enoic acid?
The canonical SMILES for 3-methyl-4-(methylamino)-4-oxobut-2-enoic acid is CNC(=O)C(C)=CC(=O)O.
What is the InChIKey of 3-methyl-4-(methylamino)-4-oxobut-2-enoic acid?
The InChIKey is ZIHOLHBXIRCXMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO3/c1-4(3-5(8)9)6(10)7-2/h3H,1-2H3,(H,7,10)(H,8,9).
What are the key properties of 3-methyl-4-(methylamino)-4-oxobut-2-enoic acid?
3-methyl-4-(methylamino)-4-oxobut-2-enoic acid has a molecular weight of 143.14 g/mol, XLogP of -0.24, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(methylamino)-4-oxobut-2-enoic acid is sourced from PubChem (CID 54548583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).