3-deuterio-1-(1-deuterioethyl)-2-deuterioiminoimidazolidin-4-one

C5H9N3O — CID 91570612

IUPAC3-deuterio-1-(1-deuterioethyl)-2-deuterioiminoimidazolidin-4-one
SMILES[2H]/N=C1/N([2H])C(=O)CN1C([2H])C
InChIInChI=1S/C5H9N3O/c1-2-8-3-4(9)7-5(8)6/h2-3H2,1H3,(H2,6,7,9)/i2D/hD2
InChIKeyLCDGAYYHFKVEAR-MNUMRPGMSA-N
MW130.17 g/mol
LogP-0.63
Rot. Bonds1

About 3-deuterio-1-(1-deuterioethyl)-2-deuterioiminoimidazolidin-4-one

3-deuterio-1-(1-deuterioethyl)-2-deuterioiminoimidazolidin-4-one (PubChem CID 91570612) has the molecular formula C5H9N3O and a molecular weight of 130.17 g/mol. Its IUPAC name is 3-deuterio-1-(1-deuterioethyl)-2-deuterioiminoimidazolidin-4-one.

Molecular Properties

Compound Name3-deuterio-1-(1-deuterioethyl)-2-deuterioiminoimidazolidin-4-one
PubChem CID91570612
Molecular FormulaC5H9N3O
Molecular Weight130.17 g/mol
Exact Mass130.09
IUPAC Name3-deuterio-1-(1-deuterioethyl)-2-deuterioiminoimidazolidin-4-one
SMILES[2H]/N=C1/N([2H])C(=O)CN1C([2H])C
InChIInChI=1S/C5H9N3O/c1-2-8-3-4(9)7-5(8)6/h2-3H2,1H3,(H2,6,7,9)/i2D/hD2
InChIKeyLCDGAYYHFKVEAR-MNUMRPGMSA-N
XLogP-0.63
TPSA56.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.17
LogP ≤ 5-0.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 3-deuterio-1-(1-deuterioethyl)-2-deuterioiminoimidazolidin-4-one?
The IUPAC name of 3-deuterio-1-(1-deuterioethyl)-2-deuterioiminoimidazolidin-4-one (CID 91570612) is 3-deuterio-1-(1-deuterioethyl)-2-deuterioiminoimidazolidin-4-one.
What is the SMILES notation for 3-deuterio-1-(1-deuterioethyl)-2-deuterioiminoimidazolidin-4-one?
The canonical SMILES for 3-deuterio-1-(1-deuterioethyl)-2-deuterioiminoimidazolidin-4-one is [2H]/N=C1/N([2H])C(=O)CN1C([2H])C.
What is the InChIKey of 3-deuterio-1-(1-deuterioethyl)-2-deuterioiminoimidazolidin-4-one?
The InChIKey is LCDGAYYHFKVEAR-MNUMRPGMSA-N. The full InChI is InChI=1S/C5H9N3O/c1-2-8-3-4(9)7-5(8)6/h2-3H2,1H3,(H2,6,7,9)/i2D/hD2.
What are the key properties of 3-deuterio-1-(1-deuterioethyl)-2-deuterioiminoimidazolidin-4-one?
3-deuterio-1-(1-deuterioethyl)-2-deuterioiminoimidazolidin-4-one has a molecular weight of 130.17 g/mol, XLogP of -0.63, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-deuterio-1-(1-deuterioethyl)-2-deuterioiminoimidazolidin-4-one is sourced from PubChem (CID 91570612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).