ethyl (3Z)-3-carbamoyliminobutanoate

C7H12N2O3 — CID 6073233

IUPACethyl (3Z)-3-carbamoyliminobutanoate
SMILESCCOC(=O)C/C(C)=N\C(N)=O
InChIInChI=1S/C7H12N2O3/c1-3-12-6(10)4-5(2)9-7(8)11/h3-4H2,1-2H3,(H2,8,11)/b9-5-
InChIKeyNGOUYJANRCIPSJ-UITAMQMPSA-N
MW172.18 g/mol
LogP0.48
Rot. Bonds3

About ethyl (3Z)-3-carbamoyliminobutanoate

ethyl (3Z)-3-carbamoyliminobutanoate (PubChem CID 6073233) has the molecular formula C7H12N2O3 and a molecular weight of 172.18 g/mol. Its IUPAC name is ethyl (3Z)-3-carbamoyliminobutanoate.

Molecular Properties

Compound Nameethyl (3Z)-3-carbamoyliminobutanoate
PubChem CID6073233
Molecular FormulaC7H12N2O3
Molecular Weight172.18 g/mol
Exact Mass172.08
IUPAC Nameethyl (3Z)-3-carbamoyliminobutanoate
SMILESCCOC(=O)C/C(C)=N\C(N)=O
InChIInChI=1S/C7H12N2O3/c1-3-12-6(10)4-5(2)9-7(8)11/h3-4H2,1-2H3,(H2,8,11)/b9-5-
InChIKeyNGOUYJANRCIPSJ-UITAMQMPSA-N
XLogP0.48
TPSA81.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (3Z)-3-carbamoyliminobutanoate?
The IUPAC name of ethyl (3Z)-3-carbamoyliminobutanoate (CID 6073233) is ethyl (3Z)-3-carbamoyliminobutanoate.
What is the SMILES notation for ethyl (3Z)-3-carbamoyliminobutanoate?
The canonical SMILES for ethyl (3Z)-3-carbamoyliminobutanoate is CCOC(=O)C/C(C)=N\C(N)=O.
What is the InChIKey of ethyl (3Z)-3-carbamoyliminobutanoate?
The InChIKey is NGOUYJANRCIPSJ-UITAMQMPSA-N. The full InChI is InChI=1S/C7H12N2O3/c1-3-12-6(10)4-5(2)9-7(8)11/h3-4H2,1-2H3,(H2,8,11)/b9-5-.
What are the key properties of ethyl (3Z)-3-carbamoyliminobutanoate?
ethyl (3Z)-3-carbamoyliminobutanoate has a molecular weight of 172.18 g/mol, XLogP of 0.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3Z)-3-carbamoyliminobutanoate is sourced from PubChem (CID 6073233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).