2-cyanatoethyl benzoate

C10H9NO3 — CID 126625512

IUPAC2-cyanatoethyl benzoate
SMILESN#COCCOC(=O)c1ccccc1
InChIInChI=1S/C10H9NO3/c11-8-13-6-7-14-10(12)9-4-2-1-3-5-9/h1-5H,6-7H2
InChIKeyZITZOQJTGWMFKT-UHFFFAOYSA-N
MW191.19 g/mol
LogP1.34
Rot. Bonds4

About 2-cyanatoethyl benzoate

2-cyanatoethyl benzoate (PubChem CID 126625512) has the molecular formula C10H9NO3 and a molecular weight of 191.19 g/mol. Its IUPAC name is 2-cyanatoethyl benzoate.

Molecular Properties

Compound Name2-cyanatoethyl benzoate
PubChem CID126625512
Molecular FormulaC10H9NO3
Molecular Weight191.19 g/mol
Exact Mass191.06
IUPAC Name2-cyanatoethyl benzoate
SMILESN#COCCOC(=O)c1ccccc1
InChIInChI=1S/C10H9NO3/c11-8-13-6-7-14-10(12)9-4-2-1-3-5-9/h1-5H,6-7H2
InChIKeyZITZOQJTGWMFKT-UHFFFAOYSA-N
XLogP1.34
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.19
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-benzoyloxyethyl benzoate;ethene
CID 67969171
2-(4-benzoylbenzoyl)oxyethyl 4-benzoylbenzoate
CID 20532950
4-O-[2-[2-[4-[2-(2-benzoyloxyethoxy)ethoxycarbonyl]benzoyl]oxyethoxy]ethyl] 1-O-[2-(2-benzoyloxyethoxy)ethyl] benzene-1,4-dicarboxylate
CID 140775002
azane;2-methoxyethyl benzoate
CID 174560204
5-cyanopentyl benzoate
CID 118627179
2-(aminomethoxy)ethyl benzoate
CID 89228347
benzoic acid;2-(2-benzoyloxyethoxy)ethyl benzoate
CID 162019063
3-benzoyloxypropanoic acid
CID 21263483
2-benzoyloxyethyl 3,5-diaminobenzoate
CID 21249778
2-[2-(chloromethyl)phenyl]ethyl benzoate
CID 2794926
[(4S)-4-cyano-4-hydroxybutyl] benzoate
CID 101359500
2-benzoyloxyethyl 2-benzoylbenzoate
CID 2456527

Frequently Asked Questions

What is the IUPAC name of 2-cyanatoethyl benzoate?
The IUPAC name of 2-cyanatoethyl benzoate (CID 126625512) is 2-cyanatoethyl benzoate.
What is the SMILES notation for 2-cyanatoethyl benzoate?
The canonical SMILES for 2-cyanatoethyl benzoate is N#COCCOC(=O)c1ccccc1.
What is the InChIKey of 2-cyanatoethyl benzoate?
The InChIKey is ZITZOQJTGWMFKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO3/c11-8-13-6-7-14-10(12)9-4-2-1-3-5-9/h1-5H,6-7H2.
What are the key properties of 2-cyanatoethyl benzoate?
2-cyanatoethyl benzoate has a molecular weight of 191.19 g/mol, XLogP of 1.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanatoethyl benzoate is sourced from PubChem (CID 126625512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).