ethenyl hydrogen carbonate;(E)-3-phenylprop-2-enenitrile

C12H11NO3 — CID 174594677

IUPACethenyl hydrogen carbonate;(E)-3-phenylprop-2-enenitrile
SMILESC=COC(=O)O.N#C/C=C/c1ccccc1
InChIInChI=1S/C9H7N.C3H4O3/c10-8-4-7-9-5-2-1-3-6-9;1-2-6-3(4)5/h1-7H;2H,1H2,(H,4,5)/b7-4+;
InChIKeyWYYRTGQTXNZYCE-KQGICBIGSA-N
MW217.22 g/mol
LogP3.05
Rot. Bonds2

About ethenyl hydrogen carbonate;(E)-3-phenylprop-2-enenitrile

ethenyl hydrogen carbonate;(E)-3-phenylprop-2-enenitrile (PubChem CID 174594677) has the molecular formula C12H11NO3 and a molecular weight of 217.22 g/mol. Its IUPAC name is ethenyl hydrogen carbonate;(E)-3-phenylprop-2-enenitrile.

Molecular Properties

Compound Nameethenyl hydrogen carbonate;(E)-3-phenylprop-2-enenitrile
PubChem CID174594677
Molecular FormulaC12H11NO3
Molecular Weight217.22 g/mol
Exact Mass217.07
IUPAC Nameethenyl hydrogen carbonate;(E)-3-phenylprop-2-enenitrile
SMILESC=COC(=O)O.N#C/C=C/c1ccccc1
InChIInChI=1S/C9H7N.C3H4O3/c10-8-4-7-9-5-2-1-3-6-9;1-2-6-3(4)5/h1-7H;2H,1H2,(H,4,5)/b7-4+;
InChIKeyWYYRTGQTXNZYCE-KQGICBIGSA-N
XLogP3.05
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

biphenylene;ethenyl hydrogen carbonate
CID 67591083
acetonitrile;ethenyl hydrogen carbonate
CID 174594655
2-(2-cyanoethenyl)-3-(2-phenylethenyl)hepta-2,4,6-trienoic acid
CID 87133982
buta-1,3-diene;methyl prop-2-enoate;5-phenylpenta-2,4-dienenitrile
CID 159572196
buta-1,3-diene;ethene;ethenyl acetate;prop-2-enenitrile;styrene
CID 158015353
carbonic acid;prop-2-enenitrile;styrene
CID 69021114
4-phenylbut-3-enoic acid;prop-2-enenitrile
CID 67360679
(2Z,4E)-5-phenylpenta-2,4-dienenitrile
CID 11715210
(E)-3-(3-hydroxyphenyl)prop-2-enenitrile
CID 14955604
tert-butyl 4-(2-cyanoethenyl)benzoate
CID 169484255
calcium;hydride;2-phenylethenyl prop-2-enoate
CID 174470011
tert-butyl 3-(2-cyanoethenyl)benzoate
CID 169484256

Frequently Asked Questions

What is the IUPAC name of ethenyl hydrogen carbonate;(E)-3-phenylprop-2-enenitrile?
The IUPAC name of ethenyl hydrogen carbonate;(E)-3-phenylprop-2-enenitrile (CID 174594677) is ethenyl hydrogen carbonate;(E)-3-phenylprop-2-enenitrile.
What is the SMILES notation for ethenyl hydrogen carbonate;(E)-3-phenylprop-2-enenitrile?
The canonical SMILES for ethenyl hydrogen carbonate;(E)-3-phenylprop-2-enenitrile is C=COC(=O)O.N#C/C=C/c1ccccc1.
What is the InChIKey of ethenyl hydrogen carbonate;(E)-3-phenylprop-2-enenitrile?
The InChIKey is WYYRTGQTXNZYCE-KQGICBIGSA-N. The full InChI is InChI=1S/C9H7N.C3H4O3/c10-8-4-7-9-5-2-1-3-6-9;1-2-6-3(4)5/h1-7H;2H,1H2,(H,4,5)/b7-4+;.
What are the key properties of ethenyl hydrogen carbonate;(E)-3-phenylprop-2-enenitrile?
ethenyl hydrogen carbonate;(E)-3-phenylprop-2-enenitrile has a molecular weight of 217.22 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl hydrogen carbonate;(E)-3-phenylprop-2-enenitrile is sourced from PubChem (CID 174594677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).