[4-isocyanato-2-(prop-2-enoyloxymethyl)but-2-enyl] prop-2-enoate

C12H13NO5 — CID 121435513

IUPAC[4-isocyanato-2-(prop-2-enoyloxymethyl)but-2-enyl] prop-2-enoate
SMILESC=CC(=O)OCC(=CCN=C=O)COC(=O)C=C
InChIInChI=1S/C12H13NO5/c1-3-11(15)17-7-10(5-6-13-9-14)8-18-12(16)4-2/h3-5H,1-2,6-8H2
InChIKeyPKFZBGQESSBMCX-UHFFFAOYSA-N
MW251.24 g/mol
LogP0.71
Rot. Bonds8

About [4-isocyanato-2-(prop-2-enoyloxymethyl)but-2-enyl] prop-2-enoate

[4-isocyanato-2-(prop-2-enoyloxymethyl)but-2-enyl] prop-2-enoate (PubChem CID 121435513) has the molecular formula C12H13NO5 and a molecular weight of 251.24 g/mol. Its IUPAC name is [4-isocyanato-2-(prop-2-enoyloxymethyl)but-2-enyl] prop-2-enoate.

Molecular Properties

Compound Name[4-isocyanato-2-(prop-2-enoyloxymethyl)but-2-enyl] prop-2-enoate
PubChem CID121435513
Molecular FormulaC12H13NO5
Molecular Weight251.24 g/mol
Exact Mass251.08
IUPAC Name[4-isocyanato-2-(prop-2-enoyloxymethyl)but-2-enyl] prop-2-enoate
SMILESC=CC(=O)OCC(=CCN=C=O)COC(=O)C=C
InChIInChI=1S/C12H13NO5/c1-3-11(15)17-7-10(5-6-13-9-14)8-18-12(16)4-2/h3-5H,1-2,6-8H2
InChIKeyPKFZBGQESSBMCX-UHFFFAOYSA-N
XLogP0.71
TPSA82.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-isocyanato-2-(prop-2-enoyloxymethyl)but-2-enyl] prop-2-enoate with MolForge

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Related Compounds

bis(3-ethyl-5-isocyanatopent-3-enyl) but-2-enedioate
CID 54470749
ethyl prop-2-enoate;2-isocyanatoethyl prop-2-enoate
CID 175563767
2-isocyanatoethyl prop-2-enoate;methyl prop-2-enoate
CID 174978491
2-(prop-2-enoyloxymethyl)prop-2-enyl prop-2-enoate
CID 87837964
ethyl prop-2-enoate;methylimino(oxo)methane
CID 160786021
methane;2-oxobut-3-enyl prop-2-enoate
CID 161424995
[2-(methylamino)-2-oxoethyl] prop-2-enoate
CID 141279925
(3-isocyanato-2-methyl-1-prop-2-enoyloxypropyl) prop-2-enoate
CID 165178525
4-isocyanatobutan-2-yl prop-2-enoate
CID 87301785
(2-isocyanato-2-methylpropyl) prop-2-enoate
CID 87301919
(3-isocyanato-3-oxopropyl) prop-2-enoate
CID 58833847
2-prop-2-enoyloxyethyl 7-isocyanatoheptanoate
CID 129107800

Frequently Asked Questions

What is the IUPAC name of [4-isocyanato-2-(prop-2-enoyloxymethyl)but-2-enyl] prop-2-enoate?
The IUPAC name of [4-isocyanato-2-(prop-2-enoyloxymethyl)but-2-enyl] prop-2-enoate (CID 121435513) is [4-isocyanato-2-(prop-2-enoyloxymethyl)but-2-enyl] prop-2-enoate.
What is the SMILES notation for [4-isocyanato-2-(prop-2-enoyloxymethyl)but-2-enyl] prop-2-enoate?
The canonical SMILES for [4-isocyanato-2-(prop-2-enoyloxymethyl)but-2-enyl] prop-2-enoate is C=CC(=O)OCC(=CCN=C=O)COC(=O)C=C.
What is the InChIKey of [4-isocyanato-2-(prop-2-enoyloxymethyl)but-2-enyl] prop-2-enoate?
The InChIKey is PKFZBGQESSBMCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO5/c1-3-11(15)17-7-10(5-6-13-9-14)8-18-12(16)4-2/h3-5H,1-2,6-8H2.
What are the key properties of [4-isocyanato-2-(prop-2-enoyloxymethyl)but-2-enyl] prop-2-enoate?
[4-isocyanato-2-(prop-2-enoyloxymethyl)but-2-enyl] prop-2-enoate has a molecular weight of 251.24 g/mol, XLogP of 0.71, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-isocyanato-2-(prop-2-enoyloxymethyl)but-2-enyl] prop-2-enoate is sourced from PubChem (CID 121435513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).