1,3-bis(1-isocyanatoethyl)imidazolidine-2,4-dione

C9H10N4O4 — CID 19819902

IUPAC1,3-bis(1-isocyanatoethyl)imidazolidine-2,4-dione
SMILESCC(N=C=O)N1CC(=O)N(C(C)N=C=O)C1=O
InChIInChI=1S/C9H10N4O4/c1-6(10-4-14)12-3-8(16)13(9(12)17)7(2)11-5-15/h6-7H,3H2,1-2H3
InChIKeyRIFDOXKFTSGIBS-UHFFFAOYSA-N
MW238.20 g/mol
LogP-0.39
Rot. Bonds4

About 1,3-bis(1-isocyanatoethyl)imidazolidine-2,4-dione

1,3-bis(1-isocyanatoethyl)imidazolidine-2,4-dione (PubChem CID 19819902) has the molecular formula C9H10N4O4 and a molecular weight of 238.20 g/mol. Its IUPAC name is 1,3-bis(1-isocyanatoethyl)imidazolidine-2,4-dione.

Molecular Properties

Compound Name1,3-bis(1-isocyanatoethyl)imidazolidine-2,4-dione
PubChem CID19819902
Molecular FormulaC9H10N4O4
Molecular Weight238.20 g/mol
Exact Mass238.07
IUPAC Name1,3-bis(1-isocyanatoethyl)imidazolidine-2,4-dione
SMILESCC(N=C=O)N1CC(=O)N(C(C)N=C=O)C1=O
InChIInChI=1S/C9H10N4O4/c1-6(10-4-14)12-3-8(16)13(9(12)17)7(2)11-5-15/h6-7H,3H2,1-2H3
InChIKeyRIFDOXKFTSGIBS-UHFFFAOYSA-N
XLogP-0.39
TPSA99.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.20
LogP ≤ 5-0.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(1-isocyanatoethyl)imidazolidine-2,4-dione?
The IUPAC name of 1,3-bis(1-isocyanatoethyl)imidazolidine-2,4-dione (CID 19819902) is 1,3-bis(1-isocyanatoethyl)imidazolidine-2,4-dione.
What is the SMILES notation for 1,3-bis(1-isocyanatoethyl)imidazolidine-2,4-dione?
The canonical SMILES for 1,3-bis(1-isocyanatoethyl)imidazolidine-2,4-dione is CC(N=C=O)N1CC(=O)N(C(C)N=C=O)C1=O.
What is the InChIKey of 1,3-bis(1-isocyanatoethyl)imidazolidine-2,4-dione?
The InChIKey is RIFDOXKFTSGIBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O4/c1-6(10-4-14)12-3-8(16)13(9(12)17)7(2)11-5-15/h6-7H,3H2,1-2H3.
What are the key properties of 1,3-bis(1-isocyanatoethyl)imidazolidine-2,4-dione?
1,3-bis(1-isocyanatoethyl)imidazolidine-2,4-dione has a molecular weight of 238.20 g/mol, XLogP of -0.39, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(1-isocyanatoethyl)imidazolidine-2,4-dione is sourced from PubChem (CID 19819902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).