ethyl (E)-3-isocyanatoprop-2-enoate

C6H7NO3 — CID 87602389

IUPACethyl (E)-3-isocyanatoprop-2-enoate
SMILESCCOC(=O)/C=C/N=C=O
InChIInChI=1S/C6H7NO3/c1-2-10-6(9)3-4-7-5-8/h3-4H,2H2,1H3/b4-3+
InChIKeyPKGLMGDZSFBGFN-ONEGZZNKSA-N
MW141.13 g/mol
LogP0.40
Rot. Bonds3

About ethyl (E)-3-isocyanatoprop-2-enoate

ethyl (E)-3-isocyanatoprop-2-enoate (PubChem CID 87602389) has the molecular formula C6H7NO3 and a molecular weight of 141.13 g/mol. Its IUPAC name is ethyl (E)-3-isocyanatoprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-isocyanatoprop-2-enoate
PubChem CID87602389
Molecular FormulaC6H7NO3
Molecular Weight141.13 g/mol
Exact Mass141.04
IUPAC Nameethyl (E)-3-isocyanatoprop-2-enoate
SMILESCCOC(=O)/C=C/N=C=O
InChIInChI=1S/C6H7NO3/c1-2-10-6(9)3-4-7-5-8/h3-4H,2H2,1H3/b4-3+
InChIKeyPKGLMGDZSFBGFN-ONEGZZNKSA-N
XLogP0.40
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.13
LogP ≤ 50.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (E)-3-isocyanatoprop-2-enoate 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 3-isocyanatoprop-2-enoate;styrene
CID 86748140
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
ethyl prop-2-enoate;methylimino(oxo)methane
CID 160786021
diethyl (Z)-but-2-enedioate;ethanol
CID 161113311
ethyl (E)-3-azidoprop-2-enoate
CID 6138796
calcium (E)-4-ethoxy-4-oxobut-2-enoate
CID 22568505
cadmium;(Z)-4-ethoxy-4-oxobut-2-enoate
CID 175407856
ethyl (Z)-4-amino-4-oxobut-2-enoate
CID 87434500
diethyl (2E,5E)-4-oxohepta-2,5-dienedioate
CID 10922203
ethyl (Z)-pent-2-en-4-ynoate
CID 10887897
ethyl (E)-but-2-enoate;methanamine
CID 88817268
ethyl (Z)-pent-2-enoate
CID 11332473

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-isocyanatoprop-2-enoate?
The IUPAC name of ethyl (E)-3-isocyanatoprop-2-enoate (CID 87602389) is ethyl (E)-3-isocyanatoprop-2-enoate.
What is the SMILES notation for ethyl (E)-3-isocyanatoprop-2-enoate?
The canonical SMILES for ethyl (E)-3-isocyanatoprop-2-enoate is CCOC(=O)/C=C/N=C=O.
What is the InChIKey of ethyl (E)-3-isocyanatoprop-2-enoate?
The InChIKey is PKGLMGDZSFBGFN-ONEGZZNKSA-N. The full InChI is InChI=1S/C6H7NO3/c1-2-10-6(9)3-4-7-5-8/h3-4H,2H2,1H3/b4-3+.
What are the key properties of ethyl (E)-3-isocyanatoprop-2-enoate?
ethyl (E)-3-isocyanatoprop-2-enoate has a molecular weight of 141.13 g/mol, XLogP of 0.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-isocyanatoprop-2-enoate is sourced from PubChem (CID 87602389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).