1-isocyanato-3-phenoxy-2-prop-2-enylbenzene

C16H13NO2 — CID 88668442

IUPAC1-isocyanato-3-phenoxy-2-prop-2-enylbenzene
SMILESC=CCc1c(N=C=O)cccc1Oc1ccccc1
InChIInChI=1S/C16H13NO2/c1-2-7-14-15(17-12-18)10-6-11-16(14)19-13-8-4-3-5-9-13/h2-6,8-11H,1,7H2
InChIKeyYLKGXMWEWPBKBC-UHFFFAOYSA-N
MW251.28 g/mol
LogP4.17
Rot. Bonds5

About 1-isocyanato-3-phenoxy-2-prop-2-enylbenzene

1-isocyanato-3-phenoxy-2-prop-2-enylbenzene (PubChem CID 88668442) has the molecular formula C16H13NO2 and a molecular weight of 251.28 g/mol. Its IUPAC name is 1-isocyanato-3-phenoxy-2-prop-2-enylbenzene.

Molecular Properties

Compound Name1-isocyanato-3-phenoxy-2-prop-2-enylbenzene
PubChem CID88668442
Molecular FormulaC16H13NO2
Molecular Weight251.28 g/mol
Exact Mass251.09
IUPAC Name1-isocyanato-3-phenoxy-2-prop-2-enylbenzene
SMILESC=CCc1c(N=C=O)cccc1Oc1ccccc1
InChIInChI=1S/C16H13NO2/c1-2-7-14-15(17-12-18)10-6-11-16(14)19-13-8-4-3-5-9-13/h2-6,8-11H,1,7H2
InChIKeyYLKGXMWEWPBKBC-UHFFFAOYSA-N
XLogP4.17
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-isocyanato-3-phenoxy-2-prop-2-enylbenzene 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-isocyanato-3-phenoxy-2-prop-2-enylbenzene?
The IUPAC name of 1-isocyanato-3-phenoxy-2-prop-2-enylbenzene (CID 88668442) is 1-isocyanato-3-phenoxy-2-prop-2-enylbenzene.
What is the SMILES notation for 1-isocyanato-3-phenoxy-2-prop-2-enylbenzene?
The canonical SMILES for 1-isocyanato-3-phenoxy-2-prop-2-enylbenzene is C=CCc1c(N=C=O)cccc1Oc1ccccc1.
What is the InChIKey of 1-isocyanato-3-phenoxy-2-prop-2-enylbenzene?
The InChIKey is YLKGXMWEWPBKBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO2/c1-2-7-14-15(17-12-18)10-6-11-16(14)19-13-8-4-3-5-9-13/h2-6,8-11H,1,7H2.
What are the key properties of 1-isocyanato-3-phenoxy-2-prop-2-enylbenzene?
1-isocyanato-3-phenoxy-2-prop-2-enylbenzene has a molecular weight of 251.28 g/mol, XLogP of 4.17, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanato-3-phenoxy-2-prop-2-enylbenzene is sourced from PubChem (CID 88668442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).