[3-chloro-2-[(4-hydroxy-2-methylphenoxy)methyl]phenyl] cyanate

C15H12ClNO3 — CID 129110214

IUPAC[3-chloro-2-[(4-hydroxy-2-methylphenoxy)methyl]phenyl] cyanate
SMILESCc1cc(O)ccc1OCc1c(Cl)cccc1OC#N
InChIInChI=1S/C15H12ClNO3/c1-10-7-11(18)5-6-14(10)19-8-12-13(16)3-2-4-15(12)20-9-17/h2-7,18H,8H2,1H3
InChIKeyLSETTXRQOXEUJT-UHFFFAOYSA-N
MW289.72 g/mol
LogP3.79
Rot. Bonds4

About [3-chloro-2-[(4-hydroxy-2-methylphenoxy)methyl]phenyl] cyanate

[3-chloro-2-[(4-hydroxy-2-methylphenoxy)methyl]phenyl] cyanate (PubChem CID 129110214) has the molecular formula C15H12ClNO3 and a molecular weight of 289.72 g/mol. Its IUPAC name is [3-chloro-2-[(4-hydroxy-2-methylphenoxy)methyl]phenyl] cyanate.

Molecular Properties

Compound Name[3-chloro-2-[(4-hydroxy-2-methylphenoxy)methyl]phenyl] cyanate
PubChem CID129110214
Molecular FormulaC15H12ClNO3
Molecular Weight289.72 g/mol
Exact Mass289.05
IUPAC Name[3-chloro-2-[(4-hydroxy-2-methylphenoxy)methyl]phenyl] cyanate
SMILESCc1cc(O)ccc1OCc1c(Cl)cccc1OC#N
InChIInChI=1S/C15H12ClNO3/c1-10-7-11(18)5-6-14(10)19-8-12-13(16)3-2-4-15(12)20-9-17/h2-7,18H,8H2,1H3
InChIKeyLSETTXRQOXEUJT-UHFFFAOYSA-N
XLogP3.79
TPSA62.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.72
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

[3-bromo-2-[(4-hydroxy-2-methylphenoxy)methyl]phenyl] cyanate
CID 129110258
[2-(acetamidooxymethyl)-3-chlorophenyl] cyanate
CID 144635565
4-[(2-amino-6-methylphenyl)methoxy]-3-methylphenol
CID 129110100
4-[(2-amino-6-methoxyphenyl)methoxy]-3-methylphenol
CID 129110059
3-methyl-4-[[2-methyl-6-(methylamino)phenyl]methoxy]phenol
CID 129110182
[3-chloro-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl] methyl carbonate
CID 122649377
[3-chloro-2-[[(3E,5E)-6-chloro-3-methylhepta-1,3,5-trien-4-yl]oxymethyl]phenyl] cyanate
CID 144772940
4-[(2-amino-6-methylphenyl)methoxy]-3-chlorophenol
CID 129110246
[2-[(4-hydroxy-2,5-dimethylphenoxy)methyl]phenyl] cyanate
CID 134360577
3-chloro-2-[(4-fluoro-2-methylphenoxy)methyl]-N-methylaniline
CID 144932971
N-chloro-2-[(4-hydroxy-2-methylphenoxy)methyl]-3-methylbenzamide
CID 129110227
methyl N-[3-chloro-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-N-hydroxycarbamate
CID 129038771

Frequently Asked Questions

What is the IUPAC name of [3-chloro-2-[(4-hydroxy-2-methylphenoxy)methyl]phenyl] cyanate?
The IUPAC name of [3-chloro-2-[(4-hydroxy-2-methylphenoxy)methyl]phenyl] cyanate (CID 129110214) is [3-chloro-2-[(4-hydroxy-2-methylphenoxy)methyl]phenyl] cyanate.
What is the SMILES notation for [3-chloro-2-[(4-hydroxy-2-methylphenoxy)methyl]phenyl] cyanate?
The canonical SMILES for [3-chloro-2-[(4-hydroxy-2-methylphenoxy)methyl]phenyl] cyanate is Cc1cc(O)ccc1OCc1c(Cl)cccc1OC#N.
What is the InChIKey of [3-chloro-2-[(4-hydroxy-2-methylphenoxy)methyl]phenyl] cyanate?
The InChIKey is LSETTXRQOXEUJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNO3/c1-10-7-11(18)5-6-14(10)19-8-12-13(16)3-2-4-15(12)20-9-17/h2-7,18H,8H2,1H3.
What are the key properties of [3-chloro-2-[(4-hydroxy-2-methylphenoxy)methyl]phenyl] cyanate?
[3-chloro-2-[(4-hydroxy-2-methylphenoxy)methyl]phenyl] cyanate has a molecular weight of 289.72 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-2-[(4-hydroxy-2-methylphenoxy)methyl]phenyl] cyanate is sourced from PubChem (CID 129110214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).