cyano prop-2-enoate;ethane-1,2-diol

C6H9NO4 — CID 175554728

IUPACcyano prop-2-enoate;ethane-1,2-diol
SMILESC=CC(=O)OC#N.OCCO
InChIInChI=1S/C4H3NO2.C2H6O2/c1-2-4(6)7-3-5;3-1-2-4/h2H,1H2;3-4H,1-2H2
InChIKeyOQOFVNKYXOSGOJ-UHFFFAOYSA-N
MW159.14 g/mol
LogP-0.83
Rot. Bonds2

About cyano prop-2-enoate;ethane-1,2-diol

cyano prop-2-enoate;ethane-1,2-diol (PubChem CID 175554728) has the molecular formula C6H9NO4 and a molecular weight of 159.14 g/mol. Its IUPAC name is cyano prop-2-enoate;ethane-1,2-diol.

Molecular Properties

Compound Namecyano prop-2-enoate;ethane-1,2-diol
PubChem CID175554728
Molecular FormulaC6H9NO4
Molecular Weight159.14 g/mol
Exact Mass159.05
IUPAC Namecyano prop-2-enoate;ethane-1,2-diol
SMILESC=CC(=O)OC#N.OCCO
InChIInChI=1S/C4H3NO2.C2H6O2/c1-2-4(6)7-3-5;3-1-2-4/h2H,1H2;3-4H,1-2H2
InChIKeyOQOFVNKYXOSGOJ-UHFFFAOYSA-N
XLogP-0.83
TPSA90.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.14
LogP ≤ 5-0.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

CID 161341414
CID 161341414
cyano prop-2-enoate;hydrochloride
CID 172755878
cyano prop-2-enoate;methane
CID 87874078
cyano prop-2-enoate;cyclohexane
CID 175401301
cyano prop-2-enoate;thiophene
CID 175976744
ethane-1,2-diol;prop-2-enoyloxymethyl prop-2-enoate
CID 138520908
2-hydroxyethyl prop-2-enoate;prop-2-enenitrile
CID 87740530
hydroxymethyl prop-2-enoate;hydrate
CID 88522890
ethane-1,2-diol;ethene;methyl prop-2-eneperoxoate
CID 173344344
3-cyanatopropyl prop-2-enoate
CID 54399248
dodecakis(ethane-1,2-diol);tridecakis(prop-2-enoic acid)
CID 173073218
ethane-1,2-diol;tetrakis(prop-2-enoic acid)
CID 157215005

Frequently Asked Questions

What is the IUPAC name of cyano prop-2-enoate;ethane-1,2-diol?
The IUPAC name of cyano prop-2-enoate;ethane-1,2-diol (CID 175554728) is cyano prop-2-enoate;ethane-1,2-diol.
What is the SMILES notation for cyano prop-2-enoate;ethane-1,2-diol?
The canonical SMILES for cyano prop-2-enoate;ethane-1,2-diol is C=CC(=O)OC#N.OCCO.
What is the InChIKey of cyano prop-2-enoate;ethane-1,2-diol?
The InChIKey is OQOFVNKYXOSGOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3NO2.C2H6O2/c1-2-4(6)7-3-5;3-1-2-4/h2H,1H2;3-4H,1-2H2.
What are the key properties of cyano prop-2-enoate;ethane-1,2-diol?
cyano prop-2-enoate;ethane-1,2-diol has a molecular weight of 159.14 g/mol, XLogP of -0.83, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyano prop-2-enoate;ethane-1,2-diol is sourced from PubChem (CID 175554728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).