ethyl 2-(hydroxymethyl)-3,3-diisocyanatoprop-2-enoate

C8H8N2O5 — CID 174530632

IUPACethyl 2-(hydroxymethyl)-3,3-diisocyanatoprop-2-enoate
SMILESCCOC(=O)C(CO)=C(N=C=O)N=C=O
InChIInChI=1S/C8H8N2O5/c1-2-15-8(14)6(3-11)7(9-4-12)10-5-13/h11H,2-3H2,1H3
InChIKeyBVBUSZIKACPYIX-UHFFFAOYSA-N
MW212.16 g/mol
LogP-0.57
Rot. Bonds5

About ethyl 2-(hydroxymethyl)-3,3-diisocyanatoprop-2-enoate

ethyl 2-(hydroxymethyl)-3,3-diisocyanatoprop-2-enoate (PubChem CID 174530632) has the molecular formula C8H8N2O5 and a molecular weight of 212.16 g/mol. Its IUPAC name is ethyl 2-(hydroxymethyl)-3,3-diisocyanatoprop-2-enoate.

Molecular Properties

Compound Nameethyl 2-(hydroxymethyl)-3,3-diisocyanatoprop-2-enoate
PubChem CID174530632
Molecular FormulaC8H8N2O5
Molecular Weight212.16 g/mol
Exact Mass212.04
IUPAC Nameethyl 2-(hydroxymethyl)-3,3-diisocyanatoprop-2-enoate
SMILESCCOC(=O)C(CO)=C(N=C=O)N=C=O
InChIInChI=1S/C8H8N2O5/c1-2-15-8(14)6(3-11)7(9-4-12)10-5-13/h11H,2-3H2,1H3
InChIKeyBVBUSZIKACPYIX-UHFFFAOYSA-N
XLogP-0.57
TPSA105.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.16
LogP ≤ 5-0.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 3-(dimethylamino)-2-isocyanatoprop-2-enoate
CID 54395864
diethyl (2E,4E)-2,3,4,5-tetraethylhexa-2,4-dienedioate
CID 101172123
CID 159370772
CID 159370772
ethyl (Z)-3-cyclopenta-2,4-dien-1-yl-2-isocyanatoprop-2-enoate
CID 15856076
ethyl 2-methyl-3-oxoprop-2-enoate
CID 15062324
ethyl 2-methylprop-2-enoate;isocyanatoethane
CID 158793197
ethyl 2-propan-2-ylidenehexanoate
CID 12572598
ethyl 2-(hydroxymethyl)prop-2-enoate;phosphoric acid
CID 87318044
ethyl 2-oxo(213C)propanoate
CID 71309469
ethyl (2Z)-2-isocyanato-2-(1-methylpyrrolidin-2-ylidene)acetate
CID 131863017
ethyl (NE)-N-ethoxycarbonyliminocarbamate
CID 5462977
diethyl 2,3-bis(3-aminopropyl)but-2-enedioate
CID 173178622

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(hydroxymethyl)-3,3-diisocyanatoprop-2-enoate?
The IUPAC name of ethyl 2-(hydroxymethyl)-3,3-diisocyanatoprop-2-enoate (CID 174530632) is ethyl 2-(hydroxymethyl)-3,3-diisocyanatoprop-2-enoate.
What is the SMILES notation for ethyl 2-(hydroxymethyl)-3,3-diisocyanatoprop-2-enoate?
The canonical SMILES for ethyl 2-(hydroxymethyl)-3,3-diisocyanatoprop-2-enoate is CCOC(=O)C(CO)=C(N=C=O)N=C=O.
What is the InChIKey of ethyl 2-(hydroxymethyl)-3,3-diisocyanatoprop-2-enoate?
The InChIKey is BVBUSZIKACPYIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O5/c1-2-15-8(14)6(3-11)7(9-4-12)10-5-13/h11H,2-3H2,1H3.
What are the key properties of ethyl 2-(hydroxymethyl)-3,3-diisocyanatoprop-2-enoate?
ethyl 2-(hydroxymethyl)-3,3-diisocyanatoprop-2-enoate has a molecular weight of 212.16 g/mol, XLogP of -0.57, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(hydroxymethyl)-3,3-diisocyanatoprop-2-enoate is sourced from PubChem (CID 174530632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).