3-(ethenoxyamino)-4-oxobut-3-enoic acid

C6H7NO4 — CID 87336960

IUPAC3-(ethenoxyamino)-4-oxobut-3-enoic acid
SMILESC=CONC(=C=O)CC(=O)O
InChIInChI=1S/C6H7NO4/c1-2-11-7-5(4-8)3-6(9)10/h2,7H,1,3H2,(H,9,10)
InChIKeyANXFPGBZRPNJCA-UHFFFAOYSA-N
MW157.12 g/mol
LogP-0.16
Rot. Bonds5

About 3-(ethenoxyamino)-4-oxobut-3-enoic acid

3-(ethenoxyamino)-4-oxobut-3-enoic acid (PubChem CID 87336960) has the molecular formula C6H7NO4 and a molecular weight of 157.12 g/mol. Its IUPAC name is 3-(ethenoxyamino)-4-oxobut-3-enoic acid.

Molecular Properties

Compound Name3-(ethenoxyamino)-4-oxobut-3-enoic acid
PubChem CID87336960
Molecular FormulaC6H7NO4
Molecular Weight157.12 g/mol
Exact Mass157.04
IUPAC Name3-(ethenoxyamino)-4-oxobut-3-enoic acid
SMILESC=CONC(=C=O)CC(=O)O
InChIInChI=1S/C6H7NO4/c1-2-11-7-5(4-8)3-6(9)10/h2,7H,1,3H2,(H,9,10)
InChIKeyANXFPGBZRPNJCA-UHFFFAOYSA-N
XLogP-0.16
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.12
LogP ≤ 5-0.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl N-ethenoxycarbamate
CID 57488502
buta-1,3-diene;propanedioic acid
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N-ethenoxy-2-methylprop-2-enamide
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ethenoxyethene;2-methylidenebutanedioic acid
CID 159680731
ethene;propanedioic acid
CID 159912302
ethene;ethenoxyethene;2-methylidenebutanedioic acid
CID 173139326
3-but-3-enoxy-3-oxopropanoic acid
CID 87604674
2-(fluoromethoxy)buta-1,3-dien-1-one
CID 90973971
2-amino-3-(oxomethylidene)pentanedioic acid
CID 160847683
3-(cyanomethoxy)-3-oxopropanoic acid
CID 87479767
3-aminohex-5-enoic acid
CID 22142027

Frequently Asked Questions

What is the IUPAC name of 3-(ethenoxyamino)-4-oxobut-3-enoic acid?
The IUPAC name of 3-(ethenoxyamino)-4-oxobut-3-enoic acid (CID 87336960) is 3-(ethenoxyamino)-4-oxobut-3-enoic acid.
What is the SMILES notation for 3-(ethenoxyamino)-4-oxobut-3-enoic acid?
The canonical SMILES for 3-(ethenoxyamino)-4-oxobut-3-enoic acid is C=CONC(=C=O)CC(=O)O.
What is the InChIKey of 3-(ethenoxyamino)-4-oxobut-3-enoic acid?
The InChIKey is ANXFPGBZRPNJCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO4/c1-2-11-7-5(4-8)3-6(9)10/h2,7H,1,3H2,(H,9,10).
What are the key properties of 3-(ethenoxyamino)-4-oxobut-3-enoic acid?
3-(ethenoxyamino)-4-oxobut-3-enoic acid has a molecular weight of 157.12 g/mol, XLogP of -0.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethenoxyamino)-4-oxobut-3-enoic acid is sourced from PubChem (CID 87336960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).