4-[3-(isocyanatomethyl)phenyl]-1,3-dihydroimidazol-2-one

C11H9N3O2 — CID 117306333

IUPAC4-[3-(isocyanatomethyl)phenyl]-1,3-dihydroimidazol-2-one
SMILESO=C=NCc1cccc(-c2c[nH]c(=O)[nH]2)c1
InChIInChI=1S/C11H9N3O2/c15-7-12-5-8-2-1-3-9(4-8)10-6-13-11(16)14-10/h1-4,6H,5H2,(H2,13,14,16)
InChIKeyLVPZZQXUWIYPKC-UHFFFAOYSA-N
MW215.21 g/mol
LogP1.21
Rot. Bonds3

About 4-[3-(isocyanatomethyl)phenyl]-1,3-dihydroimidazol-2-one

4-[3-(isocyanatomethyl)phenyl]-1,3-dihydroimidazol-2-one (PubChem CID 117306333) has the molecular formula C11H9N3O2 and a molecular weight of 215.21 g/mol. Its IUPAC name is 4-[3-(isocyanatomethyl)phenyl]-1,3-dihydroimidazol-2-one.

Molecular Properties

Compound Name4-[3-(isocyanatomethyl)phenyl]-1,3-dihydroimidazol-2-one
PubChem CID117306333
Molecular FormulaC11H9N3O2
Molecular Weight215.21 g/mol
Exact Mass215.07
IUPAC Name4-[3-(isocyanatomethyl)phenyl]-1,3-dihydroimidazol-2-one
SMILESO=C=NCc1cccc(-c2c[nH]c(=O)[nH]2)c1
InChIInChI=1S/C11H9N3O2/c15-7-12-5-8-2-1-3-9(4-8)10-6-13-11(16)14-10/h1-4,6H,5H2,(H2,13,14,16)
InChIKeyLVPZZQXUWIYPKC-UHFFFAOYSA-N
XLogP1.21
TPSA78.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.21
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 4-[3-(isocyanatomethyl)phenyl]-1,3-dihydroimidazol-2-one?
The IUPAC name of 4-[3-(isocyanatomethyl)phenyl]-1,3-dihydroimidazol-2-one (CID 117306333) is 4-[3-(isocyanatomethyl)phenyl]-1,3-dihydroimidazol-2-one.
What is the SMILES notation for 4-[3-(isocyanatomethyl)phenyl]-1,3-dihydroimidazol-2-one?
The canonical SMILES for 4-[3-(isocyanatomethyl)phenyl]-1,3-dihydroimidazol-2-one is O=C=NCc1cccc(-c2c[nH]c(=O)[nH]2)c1.
What is the InChIKey of 4-[3-(isocyanatomethyl)phenyl]-1,3-dihydroimidazol-2-one?
The InChIKey is LVPZZQXUWIYPKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O2/c15-7-12-5-8-2-1-3-9(4-8)10-6-13-11(16)14-10/h1-4,6H,5H2,(H2,13,14,16).
What are the key properties of 4-[3-(isocyanatomethyl)phenyl]-1,3-dihydroimidazol-2-one?
4-[3-(isocyanatomethyl)phenyl]-1,3-dihydroimidazol-2-one has a molecular weight of 215.21 g/mol, XLogP of 1.21, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(isocyanatomethyl)phenyl]-1,3-dihydroimidazol-2-one is sourced from PubChem (CID 117306333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).