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

C8H12N2O3 — CID 54395864

IUPACethyl 3-(dimethylamino)-2-isocyanatoprop-2-enoate
SMILESCCOC(=O)C(=CN(C)C)N=C=O
InChIInChI=1S/C8H12N2O3/c1-4-13-8(12)7(9-6-11)5-10(2)3/h5H,4H2,1-3H3
InChIKeyVJWYQNWBVVIRQX-UHFFFAOYSA-N
MW184.19 g/mol
LogP0.29
Rot. Bonds4

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

ethyl 3-(dimethylamino)-2-isocyanatoprop-2-enoate (PubChem CID 54395864) has the molecular formula C8H12N2O3 and a molecular weight of 184.19 g/mol. Its IUPAC name is ethyl 3-(dimethylamino)-2-isocyanatoprop-2-enoate.

Molecular Properties

Compound Nameethyl 3-(dimethylamino)-2-isocyanatoprop-2-enoate
PubChem CID54395864
Molecular FormulaC8H12N2O3
Molecular Weight184.19 g/mol
Exact Mass184.08
IUPAC Nameethyl 3-(dimethylamino)-2-isocyanatoprop-2-enoate
SMILESCCOC(=O)C(=CN(C)C)N=C=O
InChIInChI=1S/C8H12N2O3/c1-4-13-8(12)7(9-6-11)5-10(2)3/h5H,4H2,1-3H3
InChIKeyVJWYQNWBVVIRQX-UHFFFAOYSA-N
XLogP0.29
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

ethyl (Z)-3-cyclopenta-2,4-dien-1-yl-2-isocyanatoprop-2-enoate
CID 15856076
ethyl 3-(dimethylamino)-2-methylprop-2-enoate
CID 54270575
ethyl 3-(dimethylamino)-2-methoxyprop-2-enoate
CID 142611007
ethyl (Z)-2-[[(Z)-1-(dimethylamino)-3-ethoxy-3-oxoprop-1-en-2-yl]iminomethyl]-3-hydroxy-3-phenylprop-2-enoate
CID 135529798
ethyl (Z)-3-(dimethylamino)-2-(2-methylidenehydrazinyl)prop-2-enoate
CID 166767336
ethyl (2E)-2-(dimethylaminomethylidene)-4-methyl-3-oxopentanoate
CID 14003879
ethyl 2-(hydroxymethyl)-3,3-diisocyanatoprop-2-enoate
CID 174530632
propan-2-yl 2-isocyanatopent-2-enoate
CID 54127888
ethyl (3E)-3-(dimethylaminomethylidene)-2-oxohexanoate
CID 87523307
ethyl 3-(dimethylamino)-2-(dimethylsulfamoyl)prop-2-enoate
CID 123281990
methyl 3-(dimethylamino)-2-(dimethylaminomethylideneamino)prop-2-enoate
CID 86674845
ethyl 2-(dimethylaminomethylidene)-4,4-diethoxy-3-oxobutanoate
CID 123925064

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(dimethylamino)-2-isocyanatoprop-2-enoate?
The IUPAC name of ethyl 3-(dimethylamino)-2-isocyanatoprop-2-enoate (CID 54395864) is ethyl 3-(dimethylamino)-2-isocyanatoprop-2-enoate.
What is the SMILES notation for ethyl 3-(dimethylamino)-2-isocyanatoprop-2-enoate?
The canonical SMILES for ethyl 3-(dimethylamino)-2-isocyanatoprop-2-enoate is CCOC(=O)C(=CN(C)C)N=C=O.
What is the InChIKey of ethyl 3-(dimethylamino)-2-isocyanatoprop-2-enoate?
The InChIKey is VJWYQNWBVVIRQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O3/c1-4-13-8(12)7(9-6-11)5-10(2)3/h5H,4H2,1-3H3.
What are the key properties of ethyl 3-(dimethylamino)-2-isocyanatoprop-2-enoate?
ethyl 3-(dimethylamino)-2-isocyanatoprop-2-enoate has a molecular weight of 184.19 g/mol, XLogP of 0.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(dimethylamino)-2-isocyanatoprop-2-enoate is sourced from PubChem (CID 54395864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).