(carbamoylamino) 2-cyanoacetate

C4H5N3O3 — CID 57275563

IUPAC(carbamoylamino) 2-cyanoacetate
SMILESN#CCC(=O)ONC(N)=O
InChIInChI=1S/C4H5N3O3/c5-2-1-3(8)10-7-4(6)9/h1H2,(H3,6,7,9)
InChIKeyLUJPOTNOAORFLL-UHFFFAOYSA-N
MW143.10 g/mol
LogP-0.97
Rot. Bonds1

About (carbamoylamino) 2-cyanoacetate

(carbamoylamino) 2-cyanoacetate (PubChem CID 57275563) has the molecular formula C4H5N3O3 and a molecular weight of 143.10 g/mol. Its IUPAC name is (carbamoylamino) 2-cyanoacetate.

Molecular Properties

Compound Name(carbamoylamino) 2-cyanoacetate
PubChem CID57275563
Molecular FormulaC4H5N3O3
Molecular Weight143.10 g/mol
Exact Mass143.03
IUPAC Name(carbamoylamino) 2-cyanoacetate
SMILESN#CCC(=O)ONC(N)=O
InChIInChI=1S/C4H5N3O3/c5-2-1-3(8)10-7-4(6)9/h1H2,(H3,6,7,9)
InChIKeyLUJPOTNOAORFLL-UHFFFAOYSA-N
XLogP-0.97
TPSA105.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.10
LogP ≤ 5-0.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (carbamoylamino) 2-cyanoacetate?
The IUPAC name of (carbamoylamino) 2-cyanoacetate (CID 57275563) is (carbamoylamino) 2-cyanoacetate.
What is the SMILES notation for (carbamoylamino) 2-cyanoacetate?
The canonical SMILES for (carbamoylamino) 2-cyanoacetate is N#CCC(=O)ONC(N)=O.
What is the InChIKey of (carbamoylamino) 2-cyanoacetate?
The InChIKey is LUJPOTNOAORFLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5N3O3/c5-2-1-3(8)10-7-4(6)9/h1H2,(H3,6,7,9).
What are the key properties of (carbamoylamino) 2-cyanoacetate?
(carbamoylamino) 2-cyanoacetate has a molecular weight of 143.10 g/mol, XLogP of -0.97, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (carbamoylamino) 2-cyanoacetate is sourced from PubChem (CID 57275563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).