3-[(Z)-3-isocyanatoprop-2-enyl]phenol

C10H9NO2 — CID 117267079

IUPAC3-[(Z)-3-isocyanatoprop-2-enyl]phenol
SMILESO=C=N/C=C\Cc1cccc(O)c1
InChIInChI=1S/C10H9NO2/c12-8-11-6-2-4-9-3-1-5-10(13)7-9/h1-3,5-7,13H,4H2/b6-2-
InChIKeyNJVGCUJMVIBYBO-KXFIGUGUSA-N
MW175.19 g/mol
LogP1.78
Rot. Bonds3

About 3-[(Z)-3-isocyanatoprop-2-enyl]phenol

3-[(Z)-3-isocyanatoprop-2-enyl]phenol (PubChem CID 117267079) has the molecular formula C10H9NO2 and a molecular weight of 175.19 g/mol. Its IUPAC name is 3-[(Z)-3-isocyanatoprop-2-enyl]phenol.

Molecular Properties

Compound Name3-[(Z)-3-isocyanatoprop-2-enyl]phenol
PubChem CID117267079
Molecular FormulaC10H9NO2
Molecular Weight175.19 g/mol
Exact Mass175.06
IUPAC Name3-[(Z)-3-isocyanatoprop-2-enyl]phenol
SMILESO=C=N/C=C\Cc1cccc(O)c1
InChIInChI=1S/C10H9NO2/c12-8-11-6-2-4-9-3-1-5-10(13)7-9/h1-3,5-7,13H,4H2/b6-2-
InChIKeyNJVGCUJMVIBYBO-KXFIGUGUSA-N
XLogP1.78
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.19
LogP ≤ 51.78
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 3-[(Z)-3-isocyanatoprop-2-enyl]phenol 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 3-[(Z)-3-isocyanatoprop-2-enyl]phenol?
The IUPAC name of 3-[(Z)-3-isocyanatoprop-2-enyl]phenol (CID 117267079) is 3-[(Z)-3-isocyanatoprop-2-enyl]phenol.
What is the SMILES notation for 3-[(Z)-3-isocyanatoprop-2-enyl]phenol?
The canonical SMILES for 3-[(Z)-3-isocyanatoprop-2-enyl]phenol is O=C=N/C=C\Cc1cccc(O)c1.
What is the InChIKey of 3-[(Z)-3-isocyanatoprop-2-enyl]phenol?
The InChIKey is NJVGCUJMVIBYBO-KXFIGUGUSA-N. The full InChI is InChI=1S/C10H9NO2/c12-8-11-6-2-4-9-3-1-5-10(13)7-9/h1-3,5-7,13H,4H2/b6-2-.
What are the key properties of 3-[(Z)-3-isocyanatoprop-2-enyl]phenol?
3-[(Z)-3-isocyanatoprop-2-enyl]phenol has a molecular weight of 175.19 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-3-isocyanatoprop-2-enyl]phenol is sourced from PubChem (CID 117267079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).