4-[1-(4-isocyanatophenyl)ethyl]phenol

C15H13NO2 — CID 89017221

IUPAC4-[1-(4-isocyanatophenyl)ethyl]phenol
SMILESCC(c1ccc(O)cc1)c1ccc(N=C=O)cc1
InChIInChI=1S/C15H13NO2/c1-11(13-4-8-15(18)9-5-13)12-2-6-14(7-3-12)16-10-17/h2-9,11,18H,1H3
InChIKeyJNZQTRWZSLZOGR-UHFFFAOYSA-N
MW239.27 g/mol
LogP3.51
Rot. Bonds3

About 4-[1-(4-isocyanatophenyl)ethyl]phenol

4-[1-(4-isocyanatophenyl)ethyl]phenol (PubChem CID 89017221) has the molecular formula C15H13NO2 and a molecular weight of 239.27 g/mol. Its IUPAC name is 4-[1-(4-isocyanatophenyl)ethyl]phenol.

Molecular Properties

Compound Name4-[1-(4-isocyanatophenyl)ethyl]phenol
PubChem CID89017221
Molecular FormulaC15H13NO2
Molecular Weight239.27 g/mol
Exact Mass239.09
IUPAC Name4-[1-(4-isocyanatophenyl)ethyl]phenol
SMILESCC(c1ccc(O)cc1)c1ccc(N=C=O)cc1
InChIInChI=1S/C15H13NO2/c1-11(13-4-8-15(18)9-5-13)12-2-6-14(7-3-12)16-10-17/h2-9,11,18H,1H3
InChIKeyJNZQTRWZSLZOGR-UHFFFAOYSA-N
XLogP3.51
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 53.51
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'}

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Related Compounds

4-[1-(4-hydroxyphenyl)ethyl]phenol
CID 608116
4-(4-isocyanatophenyl)sulfanylphenol
CID 89191235
cyanic acid;4-[1-(4-hydroxyphenyl)ethyl]phenol
CID 68900127
4-(1-isocyanatoethyl)phenol
CID 84764579
4-[1-(4-methylphenyl)ethyl]phenol
CID 23036862
2-(4-isocyanatophenyl)butanedioic acid
CID 169355618
1-isocyanato-4-[1-(4-isocyanato-3-methylphenyl)ethyl]-2-methylbenzene
CID 87355583
2-(2-hydrazinyl-2-oxoethoxy)acetohydrazide;4-[1-(4-hydroxyphenyl)ethyl]phenol
CID 68738715
1,4-bis[2-(4-isocyanatophenyl)propan-2-yl]benzene
CID 22677120
1-isocyanato-4-(1-isocyanatopentan-2-yl)benzene
CID 57300990
1-(4-isocyanatophenyl)-2-(4-methylpiperazin-1-yl)ethanol
CID 169353698
1-butan-2-ylsulfanyl-4-isocyanatobenzene
CID 20591456

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-isocyanatophenyl)ethyl]phenol?
The IUPAC name of 4-[1-(4-isocyanatophenyl)ethyl]phenol (CID 89017221) is 4-[1-(4-isocyanatophenyl)ethyl]phenol.
What is the SMILES notation for 4-[1-(4-isocyanatophenyl)ethyl]phenol?
The canonical SMILES for 4-[1-(4-isocyanatophenyl)ethyl]phenol is CC(c1ccc(O)cc1)c1ccc(N=C=O)cc1.
What is the InChIKey of 4-[1-(4-isocyanatophenyl)ethyl]phenol?
The InChIKey is JNZQTRWZSLZOGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO2/c1-11(13-4-8-15(18)9-5-13)12-2-6-14(7-3-12)16-10-17/h2-9,11,18H,1H3.
What are the key properties of 4-[1-(4-isocyanatophenyl)ethyl]phenol?
4-[1-(4-isocyanatophenyl)ethyl]phenol has a molecular weight of 239.27 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-isocyanatophenyl)ethyl]phenol is sourced from PubChem (CID 89017221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).