3-isocyanato-1-phenylmethoxypropan-1-ol

C11H13NO3 — CID 86584164

IUPAC3-isocyanato-1-phenylmethoxypropan-1-ol
SMILESO=C=NCCC(O)OCc1ccccc1
InChIInChI=1S/C11H13NO3/c13-9-12-7-6-11(14)15-8-10-4-2-1-3-5-10/h1-5,11,14H,6-8H2
InChIKeyZVEQTIWYYWZIHU-UHFFFAOYSA-N
MW207.23 g/mol
LogP1.25
Rot. Bonds6

About 3-isocyanato-1-phenylmethoxypropan-1-ol

3-isocyanato-1-phenylmethoxypropan-1-ol (PubChem CID 86584164) has the molecular formula C11H13NO3 and a molecular weight of 207.23 g/mol. Its IUPAC name is 3-isocyanato-1-phenylmethoxypropan-1-ol.

Molecular Properties

Compound Name3-isocyanato-1-phenylmethoxypropan-1-ol
PubChem CID86584164
Molecular FormulaC11H13NO3
Molecular Weight207.23 g/mol
Exact Mass207.09
IUPAC Name3-isocyanato-1-phenylmethoxypropan-1-ol
SMILESO=C=NCCC(O)OCc1ccccc1
InChIInChI=1S/C11H13NO3/c13-9-12-7-6-11(14)15-8-10-4-2-1-3-5-10/h1-5,11,14H,6-8H2
InChIKeyZVEQTIWYYWZIHU-UHFFFAOYSA-N
XLogP1.25
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze 3-isocyanato-1-phenylmethoxypropan-1-ol with MolForge

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

Launch Full Analysis

Related Compounds

4-hydroxy-4-phenylmethoxybutan-2-one
CID 130149628
CID 164523807
CID 164523807
(1S)-2-amino-1-phenylmethoxyethanol
CID 153447781
1-phenylmethoxydecan-1-ol
CID 152749890
(2R,5R)-5-phenylmethoxyhexan-2-ol
CID 13411955
2-amino-4-hydroxy-4-phenylmethoxybutanoic acid
CID 130311408
(4S)-4-phenylmethoxypentan-2-one
CID 13214355
1-isocyanatooctadecane;phenylmethanol
CID 88770612
(4-isocyanato-1-phenylbutyl)benzene
CID 174773142
3,4-bis(phenylmethoxy)pentan-1-ol
CID 123654711
(3R)-3-phenylmethoxybutanoyl chloride
CID 13496815
(3S)-3-phenylmethoxypentanoic acid
CID 57355663

Frequently Asked Questions

What is the IUPAC name of 3-isocyanato-1-phenylmethoxypropan-1-ol?
The IUPAC name of 3-isocyanato-1-phenylmethoxypropan-1-ol (CID 86584164) is 3-isocyanato-1-phenylmethoxypropan-1-ol.
What is the SMILES notation for 3-isocyanato-1-phenylmethoxypropan-1-ol?
The canonical SMILES for 3-isocyanato-1-phenylmethoxypropan-1-ol is O=C=NCCC(O)OCc1ccccc1.
What is the InChIKey of 3-isocyanato-1-phenylmethoxypropan-1-ol?
The InChIKey is ZVEQTIWYYWZIHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3/c13-9-12-7-6-11(14)15-8-10-4-2-1-3-5-10/h1-5,11,14H,6-8H2.
What are the key properties of 3-isocyanato-1-phenylmethoxypropan-1-ol?
3-isocyanato-1-phenylmethoxypropan-1-ol has a molecular weight of 207.23 g/mol, XLogP of 1.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isocyanato-1-phenylmethoxypropan-1-ol is sourced from PubChem (CID 86584164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).