ethyl carbamate;(E)-3-phenylprop-2-enoic acid

C12H15NO4 — CID 70467325

IUPACethyl carbamate;(E)-3-phenylprop-2-enoic acid
SMILESCCOC(N)=O.O=C(O)/C=C/c1ccccc1
InChIInChI=1S/C9H8O2.C3H7NO2/c10-9(11)7-6-8-4-2-1-3-5-8;1-2-6-3(4)5/h1-7H,(H,10,11);2H2,1H3,(H2,4,5)/b7-6+;
InChIKeyXWVVQWKAZXVSIB-UHDJGPCESA-N
MW237.25 g/mol
LogP1.89
Rot. Bonds3

About ethyl carbamate;(E)-3-phenylprop-2-enoic acid

ethyl carbamate;(E)-3-phenylprop-2-enoic acid (PubChem CID 70467325) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is ethyl carbamate;(E)-3-phenylprop-2-enoic acid.

Molecular Properties

Compound Nameethyl carbamate;(E)-3-phenylprop-2-enoic acid
PubChem CID70467325
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Nameethyl carbamate;(E)-3-phenylprop-2-enoic acid
SMILESCCOC(N)=O.O=C(O)/C=C/c1ccccc1
InChIInChI=1S/C9H8O2.C3H7NO2/c10-9(11)7-6-8-4-2-1-3-5-8;1-2-6-3(4)5/h1-7H,(H,10,11);2H2,1H3,(H2,4,5)/b7-6+;
InChIKeyXWVVQWKAZXVSIB-UHDJGPCESA-N
XLogP1.89
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl carbamate;(E)-3-phenylprop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl carbamate;stilbene
CID 175156091
ethyl acetate;(Z)-3-phenylprop-2-enoic acid
CID 174849368
ethanol;3-phenylprop-2-enoic acid
CID 158830805
ethane;methanamine;(E)-3-phenylprop-2-enoic acid
CID 142207731
(Z)-3-phenylprop-2-enoic acid
CID 5372954
ethane-1,2-diamine;(E)-3-phenylprop-2-enoic acid
CID 141192681
3-phenylprop-2-enoic acid;trimethylsilane
CID 175438890
3-phenylprop-2-enoic acid;hydrofluoride
CID 159150390
3-phenylprop-2-enoic acid;hydrobromide
CID 172826551
azane;3-phenylprop-2-enoic acid
CID 66894546
bis((E)-3-phenylprop-2-enoic acid);zinc
CID 11291345
CID 131855579
CID 131855579

Frequently Asked Questions

What is the IUPAC name of ethyl carbamate;(E)-3-phenylprop-2-enoic acid?
The IUPAC name of ethyl carbamate;(E)-3-phenylprop-2-enoic acid (CID 70467325) is ethyl carbamate;(E)-3-phenylprop-2-enoic acid.
What is the SMILES notation for ethyl carbamate;(E)-3-phenylprop-2-enoic acid?
The canonical SMILES for ethyl carbamate;(E)-3-phenylprop-2-enoic acid is CCOC(N)=O.O=C(O)/C=C/c1ccccc1.
What is the InChIKey of ethyl carbamate;(E)-3-phenylprop-2-enoic acid?
The InChIKey is XWVVQWKAZXVSIB-UHDJGPCESA-N. The full InChI is InChI=1S/C9H8O2.C3H7NO2/c10-9(11)7-6-8-4-2-1-3-5-8;1-2-6-3(4)5/h1-7H,(H,10,11);2H2,1H3,(H2,4,5)/b7-6+;.
What are the key properties of ethyl carbamate;(E)-3-phenylprop-2-enoic acid?
ethyl carbamate;(E)-3-phenylprop-2-enoic acid has a molecular weight of 237.25 g/mol, XLogP of 1.89, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl carbamate;(E)-3-phenylprop-2-enoic acid is sourced from PubChem (CID 70467325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).