1-[2-(1-isocyanatocyclobutyl)phenyl]imidazolidin-2-one

C14H15N3O2 — CID 117396325

IUPAC1-[2-(1-isocyanatocyclobutyl)phenyl]imidazolidin-2-one
SMILESO=C=NC1(c2ccccc2N2CCNC2=O)CCC1
InChIInChI=1S/C14H15N3O2/c18-10-16-14(6-3-7-14)11-4-1-2-5-12(11)17-9-8-15-13(17)19/h1-2,4-5H,3,6-9H2,(H,15,19)
InChIKeyUPJIDRHYHWRMMU-UHFFFAOYSA-N
MW257.29 g/mol
LogP1.93
Rot. Bonds3

About 1-[2-(1-isocyanatocyclobutyl)phenyl]imidazolidin-2-one

1-[2-(1-isocyanatocyclobutyl)phenyl]imidazolidin-2-one (PubChem CID 117396325) has the molecular formula C14H15N3O2 and a molecular weight of 257.29 g/mol. Its IUPAC name is 1-[2-(1-isocyanatocyclobutyl)phenyl]imidazolidin-2-one.

Molecular Properties

Compound Name1-[2-(1-isocyanatocyclobutyl)phenyl]imidazolidin-2-one
PubChem CID117396325
Molecular FormulaC14H15N3O2
Molecular Weight257.29 g/mol
Exact Mass257.12
IUPAC Name1-[2-(1-isocyanatocyclobutyl)phenyl]imidazolidin-2-one
SMILESO=C=NC1(c2ccccc2N2CCNC2=O)CCC1
InChIInChI=1S/C14H15N3O2/c18-10-16-14(6-3-7-14)11-4-1-2-5-12(11)17-9-8-15-13(17)19/h1-2,4-5H,3,6-9H2,(H,15,19)
InChIKeyUPJIDRHYHWRMMU-UHFFFAOYSA-N
XLogP1.93
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[2-(1-isocyanatocyclobutyl)phenyl]imidazolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-isocyanatocyclobutyl)phenyl]imidazolidin-2-one?
The IUPAC name of 1-[2-(1-isocyanatocyclobutyl)phenyl]imidazolidin-2-one (CID 117396325) is 1-[2-(1-isocyanatocyclobutyl)phenyl]imidazolidin-2-one.
What is the SMILES notation for 1-[2-(1-isocyanatocyclobutyl)phenyl]imidazolidin-2-one?
The canonical SMILES for 1-[2-(1-isocyanatocyclobutyl)phenyl]imidazolidin-2-one is O=C=NC1(c2ccccc2N2CCNC2=O)CCC1.
What is the InChIKey of 1-[2-(1-isocyanatocyclobutyl)phenyl]imidazolidin-2-one?
The InChIKey is UPJIDRHYHWRMMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2/c18-10-16-14(6-3-7-14)11-4-1-2-5-12(11)17-9-8-15-13(17)19/h1-2,4-5H,3,6-9H2,(H,15,19).
What are the key properties of 1-[2-(1-isocyanatocyclobutyl)phenyl]imidazolidin-2-one?
1-[2-(1-isocyanatocyclobutyl)phenyl]imidazolidin-2-one has a molecular weight of 257.29 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-isocyanatocyclobutyl)phenyl]imidazolidin-2-one is sourced from PubChem (CID 117396325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).