[1-(2-amino-2-methanimidoyliminoacetyl)pyrrolidin-3-yl]urea

C8H14N6O2 — CID 123736194

IUPAC[1-(2-amino-2-methanimidoyliminoacetyl)pyrrolidin-3-yl]urea
SMILES[H]/N=C/N=C(\N)C(=O)N1CCC(NC(N)=O)C1
InChIInChI=1S/C8H14N6O2/c9-4-12-6(10)7(15)14-2-1-5(3-14)13-8(11)16/h4-5H,1-3H2,(H3,9,10,12)(H3,11,13,16)
InChIKeyAWJZSPQUQXJCGT-UHFFFAOYSA-N
MW226.24 g/mol
LogP-1.78
Rot. Bonds2

About [1-(2-amino-2-methanimidoyliminoacetyl)pyrrolidin-3-yl]urea

[1-(2-amino-2-methanimidoyliminoacetyl)pyrrolidin-3-yl]urea (PubChem CID 123736194) has the molecular formula C8H14N6O2 and a molecular weight of 226.24 g/mol. Its IUPAC name is [1-(2-amino-2-methanimidoyliminoacetyl)pyrrolidin-3-yl]urea.

Molecular Properties

Compound Name[1-(2-amino-2-methanimidoyliminoacetyl)pyrrolidin-3-yl]urea
PubChem CID123736194
Molecular FormulaC8H14N6O2
Molecular Weight226.24 g/mol
Exact Mass226.12
IUPAC Name[1-(2-amino-2-methanimidoyliminoacetyl)pyrrolidin-3-yl]urea
SMILES[H]/N=C/N=C(\N)C(=O)N1CCC(NC(N)=O)C1
InChIInChI=1S/C8H14N6O2/c9-4-12-6(10)7(15)14-2-1-5(3-14)13-8(11)16/h4-5H,1-3H2,(H3,9,10,12)(H3,11,13,16)
InChIKeyAWJZSPQUQXJCGT-UHFFFAOYSA-N
XLogP-1.78
TPSA137.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 5-1.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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 [1-(2-amino-2-methanimidoyliminoacetyl)pyrrolidin-3-yl]urea?
The IUPAC name of [1-(2-amino-2-methanimidoyliminoacetyl)pyrrolidin-3-yl]urea (CID 123736194) is [1-(2-amino-2-methanimidoyliminoacetyl)pyrrolidin-3-yl]urea.
What is the SMILES notation for [1-(2-amino-2-methanimidoyliminoacetyl)pyrrolidin-3-yl]urea?
The canonical SMILES for [1-(2-amino-2-methanimidoyliminoacetyl)pyrrolidin-3-yl]urea is [H]/N=C/N=C(\N)C(=O)N1CCC(NC(N)=O)C1.
What is the InChIKey of [1-(2-amino-2-methanimidoyliminoacetyl)pyrrolidin-3-yl]urea?
The InChIKey is AWJZSPQUQXJCGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N6O2/c9-4-12-6(10)7(15)14-2-1-5(3-14)13-8(11)16/h4-5H,1-3H2,(H3,9,10,12)(H3,11,13,16).
What are the key properties of [1-(2-amino-2-methanimidoyliminoacetyl)pyrrolidin-3-yl]urea?
[1-(2-amino-2-methanimidoyliminoacetyl)pyrrolidin-3-yl]urea has a molecular weight of 226.24 g/mol, XLogP of -1.78, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-amino-2-methanimidoyliminoacetyl)pyrrolidin-3-yl]urea is sourced from PubChem (CID 123736194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).