4-[formyl(methyl)amino]-4-oxobut-2-enoic acid

C6H7NO4 — CID 91384066

IUPAC4-[formyl(methyl)amino]-4-oxobut-2-enoic acid
SMILESCN(C=O)C(=O)C=CC(=O)O
InChIInChI=1S/C6H7NO4/c1-7(4-8)5(9)2-3-6(10)11/h2-4H,1H3,(H,10,11)
InChIKeyCBSOAMJDFYIOGK-UHFFFAOYSA-N
MW157.12 g/mol
LogP-0.76
Rot. Bonds3

About 4-[formyl(methyl)amino]-4-oxobut-2-enoic acid

4-[formyl(methyl)amino]-4-oxobut-2-enoic acid (PubChem CID 91384066) has the molecular formula C6H7NO4 and a molecular weight of 157.12 g/mol. Its IUPAC name is 4-[formyl(methyl)amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[formyl(methyl)amino]-4-oxobut-2-enoic acid
PubChem CID91384066
Molecular FormulaC6H7NO4
Molecular Weight157.12 g/mol
Exact Mass157.04
IUPAC Name4-[formyl(methyl)amino]-4-oxobut-2-enoic acid
SMILESCN(C=O)C(=O)C=CC(=O)O
InChIInChI=1S/C6H7NO4/c1-7(4-8)5(9)2-3-6(10)11/h2-4H,1H3,(H,10,11)
InChIKeyCBSOAMJDFYIOGK-UHFFFAOYSA-N
XLogP-0.76
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.12
LogP ≤ 5-0.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[formyl(methyl)amino]-4-oxobut-2-enoic acid?
The IUPAC name of 4-[formyl(methyl)amino]-4-oxobut-2-enoic acid (CID 91384066) is 4-[formyl(methyl)amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[formyl(methyl)amino]-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[formyl(methyl)amino]-4-oxobut-2-enoic acid is CN(C=O)C(=O)C=CC(=O)O.
What is the InChIKey of 4-[formyl(methyl)amino]-4-oxobut-2-enoic acid?
The InChIKey is CBSOAMJDFYIOGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO4/c1-7(4-8)5(9)2-3-6(10)11/h2-4H,1H3,(H,10,11).
What are the key properties of 4-[formyl(methyl)amino]-4-oxobut-2-enoic acid?
4-[formyl(methyl)amino]-4-oxobut-2-enoic acid has a molecular weight of 157.12 g/mol, XLogP of -0.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[formyl(methyl)amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 91384066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).