ethyl 4-(cyanoamino)-5-imino-2-pyrrolidin-1-ylpyrrole-3-carboxylate

C12H15N5O2 — CID 176541888

IUPACethyl 4-(cyanoamino)-5-imino-2-pyrrolidin-1-ylpyrrole-3-carboxylate
SMILES[H]/N=C1\N=C(N2CCCC2)C(C(=O)OCC)=C1NC#N
InChIInChI=1S/C12H15N5O2/c1-2-19-12(18)8-9(15-7-13)10(14)16-11(8)17-5-3-4-6-17/h2-6H2,1H3,(H2,14,15,16)
InChIKeyAMAKCMKSPYNKJB-UHFFFAOYSA-N
MW261.28 g/mol
LogP0.36
Rot. Bonds3

About ethyl 4-(cyanoamino)-5-imino-2-pyrrolidin-1-ylpyrrole-3-carboxylate

ethyl 4-(cyanoamino)-5-imino-2-pyrrolidin-1-ylpyrrole-3-carboxylate (PubChem CID 176541888) has the molecular formula C12H15N5O2 and a molecular weight of 261.28 g/mol. Its IUPAC name is ethyl 4-(cyanoamino)-5-imino-2-pyrrolidin-1-ylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(cyanoamino)-5-imino-2-pyrrolidin-1-ylpyrrole-3-carboxylate
PubChem CID176541888
Molecular FormulaC12H15N5O2
Molecular Weight261.28 g/mol
Exact Mass261.12
IUPAC Nameethyl 4-(cyanoamino)-5-imino-2-pyrrolidin-1-ylpyrrole-3-carboxylate
SMILES[H]/N=C1\N=C(N2CCCC2)C(C(=O)OCC)=C1NC#N
InChIInChI=1S/C12H15N5O2/c1-2-19-12(18)8-9(15-7-13)10(14)16-11(8)17-5-3-4-6-17/h2-6H2,1H3,(H2,14,15,16)
InChIKeyAMAKCMKSPYNKJB-UHFFFAOYSA-N
XLogP0.36
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(cyanoamino)-5-imino-2-pyrrolidin-1-ylpyrrole-3-carboxylate?
The IUPAC name of ethyl 4-(cyanoamino)-5-imino-2-pyrrolidin-1-ylpyrrole-3-carboxylate (CID 176541888) is ethyl 4-(cyanoamino)-5-imino-2-pyrrolidin-1-ylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 4-(cyanoamino)-5-imino-2-pyrrolidin-1-ylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 4-(cyanoamino)-5-imino-2-pyrrolidin-1-ylpyrrole-3-carboxylate is [H]/N=C1\N=C(N2CCCC2)C(C(=O)OCC)=C1NC#N.
What is the InChIKey of ethyl 4-(cyanoamino)-5-imino-2-pyrrolidin-1-ylpyrrole-3-carboxylate?
The InChIKey is AMAKCMKSPYNKJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O2/c1-2-19-12(18)8-9(15-7-13)10(14)16-11(8)17-5-3-4-6-17/h2-6H2,1H3,(H2,14,15,16).
What are the key properties of ethyl 4-(cyanoamino)-5-imino-2-pyrrolidin-1-ylpyrrole-3-carboxylate?
ethyl 4-(cyanoamino)-5-imino-2-pyrrolidin-1-ylpyrrole-3-carboxylate has a molecular weight of 261.28 g/mol, XLogP of 0.36, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(cyanoamino)-5-imino-2-pyrrolidin-1-ylpyrrole-3-carboxylate is sourced from PubChem (CID 176541888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).