(2-cyanatophenyl) benzoate

C14H9NO3 — CID 151830190

IUPAC(2-cyanatophenyl) benzoate
SMILESN#COc1ccccc1OC(=O)c1ccccc1
InChIInChI=1S/C14H9NO3/c15-10-17-12-8-4-5-9-13(12)18-14(16)11-6-2-1-3-7-11/h1-9H
InChIKeySEMGREPRQULFLK-UHFFFAOYSA-N
MW239.23 g/mol
LogP2.77
Rot. Bonds3

About (2-cyanatophenyl) benzoate

(2-cyanatophenyl) benzoate (PubChem CID 151830190) has the molecular formula C14H9NO3 and a molecular weight of 239.23 g/mol. Its IUPAC name is (2-cyanatophenyl) benzoate.

Molecular Properties

Compound Name(2-cyanatophenyl) benzoate
PubChem CID151830190
Molecular FormulaC14H9NO3
Molecular Weight239.23 g/mol
Exact Mass239.06
IUPAC Name(2-cyanatophenyl) benzoate
SMILESN#COc1ccccc1OC(=O)c1ccccc1
InChIInChI=1S/C14H9NO3/c15-10-17-12-8-4-5-9-13(12)18-14(16)11-6-2-1-3-7-11/h1-9H
InChIKeySEMGREPRQULFLK-UHFFFAOYSA-N
XLogP2.77
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-hydroxyphenyl)phenyl] benzoate
CID 14400054
[2-(2,2-dimethylpropanoyloxy)phenyl] benzoate
CID 2320209
(2-nitrooxyphenyl) benzoate
CID 151932386
(2-cyanophenyl) 4-fluorobenzoate
CID 7934940
[2-(2-oxopropoxy)phenyl] benzoate
CID 2142046
[4-(2-cyanatobenzoyl)oxy-3-methylphenyl] 2-cyanatobenzoate
CID 23206626
[4-(4-cyanatobenzoyl)oxyphenyl] 4-cyanatobenzoate
CID 23373872
(5-hydroxynaphthalen-1-yl) benzoate
CID 646429
(2-tert-butylphenyl) benzoate
CID 734595
(2-benzoyloxyphenyl)sulfanylformic acid
CID 88500039
(4,5-dicyano-2-nitrophenyl) benzoate
CID 13007070
[2-[(E)-3-oxoprop-1-enyl]phenyl] benzoate
CID 10467367

Frequently Asked Questions

What is the IUPAC name of (2-cyanatophenyl) benzoate?
The IUPAC name of (2-cyanatophenyl) benzoate (CID 151830190) is (2-cyanatophenyl) benzoate.
What is the SMILES notation for (2-cyanatophenyl) benzoate?
The canonical SMILES for (2-cyanatophenyl) benzoate is N#COc1ccccc1OC(=O)c1ccccc1.
What is the InChIKey of (2-cyanatophenyl) benzoate?
The InChIKey is SEMGREPRQULFLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9NO3/c15-10-17-12-8-4-5-9-13(12)18-14(16)11-6-2-1-3-7-11/h1-9H.
What are the key properties of (2-cyanatophenyl) benzoate?
(2-cyanatophenyl) benzoate has a molecular weight of 239.23 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyanatophenyl) benzoate is sourced from PubChem (CID 151830190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).