1-[3-(isocyanatomethyl)phenyl]-3-propan-2-ylimidazol-2-one

C14H15N3O2 — CID 117396351

IUPAC1-[3-(isocyanatomethyl)phenyl]-3-propan-2-ylimidazol-2-one
SMILESCC(C)n1ccn(-c2cccc(CN=C=O)c2)c1=O
InChIInChI=1S/C14H15N3O2/c1-11(2)16-6-7-17(14(16)19)13-5-3-4-12(8-13)9-15-10-18/h3-8,11H,9H2,1-2H3
InChIKeyOBHZJFQWTQBKBM-UHFFFAOYSA-N
MW257.29 g/mol
LogP2.06
Rot. Bonds4

About 1-[3-(isocyanatomethyl)phenyl]-3-propan-2-ylimidazol-2-one

1-[3-(isocyanatomethyl)phenyl]-3-propan-2-ylimidazol-2-one (PubChem CID 117396351) has the molecular formula C14H15N3O2 and a molecular weight of 257.29 g/mol. Its IUPAC name is 1-[3-(isocyanatomethyl)phenyl]-3-propan-2-ylimidazol-2-one.

Molecular Properties

Compound Name1-[3-(isocyanatomethyl)phenyl]-3-propan-2-ylimidazol-2-one
PubChem CID117396351
Molecular FormulaC14H15N3O2
Molecular Weight257.29 g/mol
Exact Mass257.12
IUPAC Name1-[3-(isocyanatomethyl)phenyl]-3-propan-2-ylimidazol-2-one
SMILESCC(C)n1ccn(-c2cccc(CN=C=O)c2)c1=O
InChIInChI=1S/C14H15N3O2/c1-11(2)16-6-7-17(14(16)19)13-5-3-4-12(8-13)9-15-10-18/h3-8,11H,9H2,1-2H3
InChIKeyOBHZJFQWTQBKBM-UHFFFAOYSA-N
XLogP2.06
TPSA56.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 1-[3-(isocyanatomethyl)phenyl]-3-propan-2-ylimidazol-2-one?
The IUPAC name of 1-[3-(isocyanatomethyl)phenyl]-3-propan-2-ylimidazol-2-one (CID 117396351) is 1-[3-(isocyanatomethyl)phenyl]-3-propan-2-ylimidazol-2-one.
What is the SMILES notation for 1-[3-(isocyanatomethyl)phenyl]-3-propan-2-ylimidazol-2-one?
The canonical SMILES for 1-[3-(isocyanatomethyl)phenyl]-3-propan-2-ylimidazol-2-one is CC(C)n1ccn(-c2cccc(CN=C=O)c2)c1=O.
What is the InChIKey of 1-[3-(isocyanatomethyl)phenyl]-3-propan-2-ylimidazol-2-one?
The InChIKey is OBHZJFQWTQBKBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2/c1-11(2)16-6-7-17(14(16)19)13-5-3-4-12(8-13)9-15-10-18/h3-8,11H,9H2,1-2H3.
What are the key properties of 1-[3-(isocyanatomethyl)phenyl]-3-propan-2-ylimidazol-2-one?
1-[3-(isocyanatomethyl)phenyl]-3-propan-2-ylimidazol-2-one has a molecular weight of 257.29 g/mol, XLogP of 2.06, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(isocyanatomethyl)phenyl]-3-propan-2-ylimidazol-2-one is sourced from PubChem (CID 117396351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).