2-acetyliminoacetic acid

C4H5NO3 — CID 131637969

IUPAC2-acetyliminoacetic acid
SMILESCC(=O)/[15N]=[13CH]/[13C](=O)O
InChIInChI=1S/C4H5NO3/c1-3(6)5-2-4(7)8/h2H,1H3,(H,7,8)/b5-2+/i2+1,4+1,5+1
InChIKeyUDBARZGUZJPRIX-BVTWOJRUSA-N
MW118.07 g/mol
LogP-0.31
Rot. Bonds1

About 2-acetyliminoacetic acid

2-acetyliminoacetic acid (PubChem CID 131637969) has the molecular formula C4H5NO3 and a molecular weight of 118.07 g/mol. Its IUPAC name is 2-acetyliminoacetic acid.

Molecular Properties

Compound Name2-acetyliminoacetic acid
PubChem CID131637969
Molecular FormulaC4H5NO3
Molecular Weight118.07 g/mol
Exact Mass118.03
IUPAC Name2-acetyliminoacetic acid
SMILESCC(=O)/[15N]=[13CH]/[13C](=O)O
InChIInChI=1S/C4H5NO3/c1-3(6)5-2-4(7)8/h2H,1H3,(H,7,8)/b5-2+/i2+1,4+1,5+1
InChIKeyUDBARZGUZJPRIX-BVTWOJRUSA-N
XLogP-0.31
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.07
LogP ≤ 5-0.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

acetic acid;2-methyliminoacetic acid
CID 87702194
N-ethylideneacetamide
CID 21338179
N-[N-acetyl-C-(acetyliminomethyl)carbonimidoyl]acetamide
CID 130922732
CID 158189288
CID 158189288
N-[(2Z)-3-methyl-2-propylpenta-2,4-dienylidene]acetamide
CID 138703081
ethyl 2-(acetyliminomethyl)-3-hydroxyprop-2-enoate
CID 136654183
ethyl 4-(acetyliminomethyl)-5-amino-3-hydroxy-5-oxopent-3-enoate
CID 135976747
2-(2-chloroprop-1-enoxyimino)acetic acid
CID 71411487
acetic acid
CID 158444727
CID 131870939
CID 131870939
2-oxopropylideneurea
CID 154176026
(2E)-2-tert-butylsulfinyliminoacetic acid
CID 134347998

Frequently Asked Questions

What is the IUPAC name of 2-acetyliminoacetic acid?
The IUPAC name of 2-acetyliminoacetic acid (CID 131637969) is 2-acetyliminoacetic acid.
What is the SMILES notation for 2-acetyliminoacetic acid?
The canonical SMILES for 2-acetyliminoacetic acid is CC(=O)/[15N]=[13CH]/[13C](=O)O.
What is the InChIKey of 2-acetyliminoacetic acid?
The InChIKey is UDBARZGUZJPRIX-BVTWOJRUSA-N. The full InChI is InChI=1S/C4H5NO3/c1-3(6)5-2-4(7)8/h2H,1H3,(H,7,8)/b5-2+/i2+1,4+1,5+1.
What are the key properties of 2-acetyliminoacetic acid?
2-acetyliminoacetic acid has a molecular weight of 118.07 g/mol, XLogP of -0.31, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyliminoacetic acid is sourced from PubChem (CID 131637969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).