2-cyanatoethyl 2-hydroxyprop-2-enoate

C6H7NO4 — CID 171814373

IUPAC2-cyanatoethyl 2-hydroxyprop-2-enoate
SMILESC=C(O)C(=O)OCCOC#N
InChIInChI=1S/C6H7NO4/c1-5(8)6(9)11-3-2-10-4-7/h8H,1-3H2
InChIKeyNJEMOSSZTQWHMU-UHFFFAOYSA-N
MW157.12 g/mol
LogP0.10
Rot. Bonds4

About 2-cyanatoethyl 2-hydroxyprop-2-enoate

2-cyanatoethyl 2-hydroxyprop-2-enoate (PubChem CID 171814373) has the molecular formula C6H7NO4 and a molecular weight of 157.12 g/mol. Its IUPAC name is 2-cyanatoethyl 2-hydroxyprop-2-enoate.

Molecular Properties

Compound Name2-cyanatoethyl 2-hydroxyprop-2-enoate
PubChem CID171814373
Molecular FormulaC6H7NO4
Molecular Weight157.12 g/mol
Exact Mass157.04
IUPAC Name2-cyanatoethyl 2-hydroxyprop-2-enoate
SMILESC=C(O)C(=O)OCCOC#N
InChIInChI=1S/C6H7NO4/c1-5(8)6(9)11-3-2-10-4-7/h8H,1-3H2
InChIKeyNJEMOSSZTQWHMU-UHFFFAOYSA-N
XLogP0.10
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.12
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(3-cyanatopropanoyloxy)ethyl 2-methylprop-2-enoate
CID 129129901
2-(2-methylprop-2-enoyloxy)ethyl 4-cyanatobutanoate
CID 129107798
2-(2-methylprop-2-enoyloxy)ethyl 7-cyanatoheptanoate
CID 129129906
2-cyanatoethyl benzoate
CID 126625512
butyl 2-hydroxyprop-2-enoate
CID 18317140
3-methoxypropyl 2-hydroxyprop-2-enoate
CID 21271092
2-ethynoxyethyl 2-methylprop-2-enoate
CID 87755893
2-cyanoethyl 2-(chloromethyl)prop-2-enoate
CID 23382009
3-cyanatopropyl prop-2-enoate
CID 54399248
2-cyanatoethyl 2,6-dicyanatohexanoate
CID 139335827
3-[2-[2-(carboxymethyl)prop-2-enoyloxy]ethoxycarbonyl]but-3-enoic acid
CID 54264281
2-tellurocyanatoethyl 2-methylprop-2-enoate
CID 87752652

Frequently Asked Questions

What is the IUPAC name of 2-cyanatoethyl 2-hydroxyprop-2-enoate?
The IUPAC name of 2-cyanatoethyl 2-hydroxyprop-2-enoate (CID 171814373) is 2-cyanatoethyl 2-hydroxyprop-2-enoate.
What is the SMILES notation for 2-cyanatoethyl 2-hydroxyprop-2-enoate?
The canonical SMILES for 2-cyanatoethyl 2-hydroxyprop-2-enoate is C=C(O)C(=O)OCCOC#N.
What is the InChIKey of 2-cyanatoethyl 2-hydroxyprop-2-enoate?
The InChIKey is NJEMOSSZTQWHMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO4/c1-5(8)6(9)11-3-2-10-4-7/h8H,1-3H2.
What are the key properties of 2-cyanatoethyl 2-hydroxyprop-2-enoate?
2-cyanatoethyl 2-hydroxyprop-2-enoate has a molecular weight of 157.12 g/mol, XLogP of 0.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanatoethyl 2-hydroxyprop-2-enoate is sourced from PubChem (CID 171814373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).