3-(cyanomethoxy)-3-oxopropanoic acid

C5H5NO4 — CID 87479767

IUPAC3-(cyanomethoxy)-3-oxopropanoic acid
SMILESN#CCOC(=O)CC(=O)O
InChIInChI=1S/C5H5NO4/c6-1-2-10-5(9)3-4(7)8/h2-3H2,(H,7,8)
InChIKeyWLIRJZVJUBRQCI-UHFFFAOYSA-N
MW143.10 g/mol
LogP-0.47
Rot. Bonds3

About 3-(cyanomethoxy)-3-oxopropanoic acid

3-(cyanomethoxy)-3-oxopropanoic acid (PubChem CID 87479767) has the molecular formula C5H5NO4 and a molecular weight of 143.10 g/mol. Its IUPAC name is 3-(cyanomethoxy)-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(cyanomethoxy)-3-oxopropanoic acid
PubChem CID87479767
Molecular FormulaC5H5NO4
Molecular Weight143.10 g/mol
Exact Mass143.02
IUPAC Name3-(cyanomethoxy)-3-oxopropanoic acid
SMILESN#CCOC(=O)CC(=O)O
InChIInChI=1S/C5H5NO4/c6-1-2-10-5(9)3-4(7)8/h2-3H2,(H,7,8)
InChIKeyWLIRJZVJUBRQCI-UHFFFAOYSA-N
XLogP-0.47
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.10
LogP ≤ 5-0.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

cyanomethyl hydrogen carbonate
CID 18508970
3-oxo-3-pent-2-ynoxypropanoic acid
CID 139797532
cyanomethyl 2-methylsulfanylacetate
CID 13155092
(2S)-2-amino-5-(cyanomethoxy)-5-oxopentanoic acid
CID 87638032
(3S)-3-amino-4-(cyanomethoxy)-4-oxobutanoic acid
CID 54509092
3-[6-(2-carboxyacetyl)oxyhexoxy]-3-oxopropanoic acid
CID 172802293
azane;3-ethoxy-3-oxopropanoic acid
CID 173322885
zinc 3-ethoxy-3-oxopropanoic acid
CID 24997498
3-ethoxy-3-oxopropanoic acid chloride
CID 21107838
cyanomethyl 2-prop-2-enoxyacetate
CID 91618380
3-(2-carboxyacetyl)peroxy-3-oxopropanoic acid
CID 175368500
cyanomethyl 2-cyclohexylacetate
CID 101408563

Frequently Asked Questions

What is the IUPAC name of 3-(cyanomethoxy)-3-oxopropanoic acid?
The IUPAC name of 3-(cyanomethoxy)-3-oxopropanoic acid (CID 87479767) is 3-(cyanomethoxy)-3-oxopropanoic acid.
What is the SMILES notation for 3-(cyanomethoxy)-3-oxopropanoic acid?
The canonical SMILES for 3-(cyanomethoxy)-3-oxopropanoic acid is N#CCOC(=O)CC(=O)O.
What is the InChIKey of 3-(cyanomethoxy)-3-oxopropanoic acid?
The InChIKey is WLIRJZVJUBRQCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5NO4/c6-1-2-10-5(9)3-4(7)8/h2-3H2,(H,7,8).
What are the key properties of 3-(cyanomethoxy)-3-oxopropanoic acid?
3-(cyanomethoxy)-3-oxopropanoic acid has a molecular weight of 143.10 g/mol, XLogP of -0.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyanomethoxy)-3-oxopropanoic acid is sourced from PubChem (CID 87479767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).