ethyl 2-carbamimidoyl-4-cyanobutanoate

C8H13N3O2 — CID 91258704

IUPACethyl 2-carbamimidoyl-4-cyanobutanoate
SMILES[H]/N=C(\N)C(CCC#N)C(=O)OCC
InChIInChI=1S/C8H13N3O2/c1-2-13-8(12)6(7(10)11)4-3-5-9/h6H,2-4H2,1H3,(H3,10,11)
InChIKeyNVTMOKSVAVYMLH-UHFFFAOYSA-N
MW183.21 g/mol
LogP0.41
Rot. Bonds5

About ethyl 2-carbamimidoyl-4-cyanobutanoate

ethyl 2-carbamimidoyl-4-cyanobutanoate (PubChem CID 91258704) has the molecular formula C8H13N3O2 and a molecular weight of 183.21 g/mol. Its IUPAC name is ethyl 2-carbamimidoyl-4-cyanobutanoate.

Molecular Properties

Compound Nameethyl 2-carbamimidoyl-4-cyanobutanoate
PubChem CID91258704
Molecular FormulaC8H13N3O2
Molecular Weight183.21 g/mol
Exact Mass183.10
IUPAC Nameethyl 2-carbamimidoyl-4-cyanobutanoate
SMILES[H]/N=C(\N)C(CCC#N)C(=O)OCC
InChIInChI=1S/C8H13N3O2/c1-2-13-8(12)6(7(10)11)4-3-5-9/h6H,2-4H2,1H3,(H3,10,11)
InChIKeyNVTMOKSVAVYMLH-UHFFFAOYSA-N
XLogP0.41
TPSA99.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-carbamimidoyl-4-cyanobutanoate?
The IUPAC name of ethyl 2-carbamimidoyl-4-cyanobutanoate (CID 91258704) is ethyl 2-carbamimidoyl-4-cyanobutanoate.
What is the SMILES notation for ethyl 2-carbamimidoyl-4-cyanobutanoate?
The canonical SMILES for ethyl 2-carbamimidoyl-4-cyanobutanoate is [H]/N=C(\N)C(CCC#N)C(=O)OCC.
What is the InChIKey of ethyl 2-carbamimidoyl-4-cyanobutanoate?
The InChIKey is NVTMOKSVAVYMLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O2/c1-2-13-8(12)6(7(10)11)4-3-5-9/h6H,2-4H2,1H3,(H3,10,11).
What are the key properties of ethyl 2-carbamimidoyl-4-cyanobutanoate?
ethyl 2-carbamimidoyl-4-cyanobutanoate has a molecular weight of 183.21 g/mol, XLogP of 0.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-carbamimidoyl-4-cyanobutanoate is sourced from PubChem (CID 91258704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).