1-(2-isocyanatoethyl)-3-methylimidazolidine-2,4-dione

C7H9N3O3 — CID 18976543

IUPAC1-(2-isocyanatoethyl)-3-methylimidazolidine-2,4-dione
SMILESCN1C(=O)CN(CCN=C=O)C1=O
InChIInChI=1S/C7H9N3O3/c1-9-6(12)4-10(7(9)13)3-2-8-5-11/h2-4H2,1H3
InChIKeyPMMCXIRQRGMYSS-UHFFFAOYSA-N
MW183.17 g/mol
LogP-0.78
Rot. Bonds3

About 1-(2-isocyanatoethyl)-3-methylimidazolidine-2,4-dione

1-(2-isocyanatoethyl)-3-methylimidazolidine-2,4-dione (PubChem CID 18976543) has the molecular formula C7H9N3O3 and a molecular weight of 183.17 g/mol. Its IUPAC name is 1-(2-isocyanatoethyl)-3-methylimidazolidine-2,4-dione.

Molecular Properties

Compound Name1-(2-isocyanatoethyl)-3-methylimidazolidine-2,4-dione
PubChem CID18976543
Molecular FormulaC7H9N3O3
Molecular Weight183.17 g/mol
Exact Mass183.06
IUPAC Name1-(2-isocyanatoethyl)-3-methylimidazolidine-2,4-dione
SMILESCN1C(=O)CN(CCN=C=O)C1=O
InChIInChI=1S/C7H9N3O3/c1-9-6(12)4-10(7(9)13)3-2-8-5-11/h2-4H2,1H3
InChIKeyPMMCXIRQRGMYSS-UHFFFAOYSA-N
XLogP-0.78
TPSA70.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.17
LogP ≤ 5-0.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(2-isocyanatoethyl)-3-methylimidazolidine-2,4-dione?
The IUPAC name of 1-(2-isocyanatoethyl)-3-methylimidazolidine-2,4-dione (CID 18976543) is 1-(2-isocyanatoethyl)-3-methylimidazolidine-2,4-dione.
What is the SMILES notation for 1-(2-isocyanatoethyl)-3-methylimidazolidine-2,4-dione?
The canonical SMILES for 1-(2-isocyanatoethyl)-3-methylimidazolidine-2,4-dione is CN1C(=O)CN(CCN=C=O)C1=O.
What is the InChIKey of 1-(2-isocyanatoethyl)-3-methylimidazolidine-2,4-dione?
The InChIKey is PMMCXIRQRGMYSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O3/c1-9-6(12)4-10(7(9)13)3-2-8-5-11/h2-4H2,1H3.
What are the key properties of 1-(2-isocyanatoethyl)-3-methylimidazolidine-2,4-dione?
1-(2-isocyanatoethyl)-3-methylimidazolidine-2,4-dione has a molecular weight of 183.17 g/mol, XLogP of -0.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-isocyanatoethyl)-3-methylimidazolidine-2,4-dione is sourced from PubChem (CID 18976543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).