carbamoyl 2-oxoacetate

C3H3NO4 — CID 139389967

IUPACcarbamoyl 2-oxoacetate
SMILESNC(=O)OC(=O)C=O
InChIInChI=1S/C3H3NO4/c4-3(7)8-2(6)1-5/h1H,(H2,4,7)
InChIKeyJIVPDOCJECFMSD-UHFFFAOYSA-N
MW117.06 g/mol
LogP-1.19
Rot. Bonds1

About carbamoyl 2-oxoacetate

carbamoyl 2-oxoacetate (PubChem CID 139389967) has the molecular formula C3H3NO4 and a molecular weight of 117.06 g/mol. Its IUPAC name is carbamoyl 2-oxoacetate.

Molecular Properties

Compound Namecarbamoyl 2-oxoacetate
PubChem CID139389967
Molecular FormulaC3H3NO4
Molecular Weight117.06 g/mol
Exact Mass117.01
IUPAC Namecarbamoyl 2-oxoacetate
SMILESNC(=O)OC(=O)C=O
InChIInChI=1S/C3H3NO4/c4-3(7)8-2(6)1-5/h1H,(H2,4,7)
InChIKeyJIVPDOCJECFMSD-UHFFFAOYSA-N
XLogP-1.19
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500117.06
LogP ≤ 5-1.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

carbamoyl carbamate;dihydrochloride
CID 175326234
oxaldehydoyl 2-oxopropanoate
CID 54511142
[3-oxaldehydoyloxy-2,2-bis(oxaldehydoyloxymethyl)propyl] 2-oxoacetate
CID 18533837
oxaldehydoyl 2-methylprop-2-enoate
CID 87845932
[(E)-1-iodoprop-1-enyl] carbamate
CID 87920039
methanol;methyl 2-oxoacetate
CID 87864048
dioxaldehydoyloxystibanyl 2-oxoacetate
CID 71359975
carbamoyl acetate;manganese
CID 160559412
ethyl 2-oxoacetate;palladium;hydrate
CID 174594654
ethanol;ethyl 2-oxoacetate
CID 160797373
1-oxopropan-2-yl 2-oxoacetate
CID 129299934
oxaldehydoyl benzoate
CID 54378501

Frequently Asked Questions

What is the IUPAC name of carbamoyl 2-oxoacetate?
The IUPAC name of carbamoyl 2-oxoacetate (CID 139389967) is carbamoyl 2-oxoacetate.
What is the SMILES notation for carbamoyl 2-oxoacetate?
The canonical SMILES for carbamoyl 2-oxoacetate is NC(=O)OC(=O)C=O.
What is the InChIKey of carbamoyl 2-oxoacetate?
The InChIKey is JIVPDOCJECFMSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H3NO4/c4-3(7)8-2(6)1-5/h1H,(H2,4,7).
What are the key properties of carbamoyl 2-oxoacetate?
carbamoyl 2-oxoacetate has a molecular weight of 117.06 g/mol, XLogP of -1.19, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carbamoyl 2-oxoacetate is sourced from PubChem (CID 139389967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).