(3-isocyanato-2,3-dimethyloxiran-2-yl) 2-methylprop-2-enoate

C9H11NO4 — CID 129226274

IUPAC(3-isocyanato-2,3-dimethyloxiran-2-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(C)OC1(C)N=C=O
InChIInChI=1S/C9H11NO4/c1-6(2)7(12)13-9(4)8(3,14-9)10-5-11/h1H2,2-4H3
InChIKeyFCNHAQGEDAGEKG-UHFFFAOYSA-N
MW197.19 g/mol
LogP0.90
Rot. Bonds3

About (3-isocyanato-2,3-dimethyloxiran-2-yl) 2-methylprop-2-enoate

(3-isocyanato-2,3-dimethyloxiran-2-yl) 2-methylprop-2-enoate (PubChem CID 129226274) has the molecular formula C9H11NO4 and a molecular weight of 197.19 g/mol. Its IUPAC name is (3-isocyanato-2,3-dimethyloxiran-2-yl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(3-isocyanato-2,3-dimethyloxiran-2-yl) 2-methylprop-2-enoate
PubChem CID129226274
Molecular FormulaC9H11NO4
Molecular Weight197.19 g/mol
Exact Mass197.07
IUPAC Name(3-isocyanato-2,3-dimethyloxiran-2-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(C)OC1(C)N=C=O
InChIInChI=1S/C9H11NO4/c1-6(2)7(12)13-9(4)8(3,14-9)10-5-11/h1H2,2-4H3
InChIKeyFCNHAQGEDAGEKG-UHFFFAOYSA-N
XLogP0.90
TPSA68.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 50.90
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(2-ethyl-2,4-dimethyl-1,3-dioxolan-4-yl) 2-methylprop-2-enoate
CID 150411058
(2,2,6-trifluoro-6-hydroxy-4-methyloxan-4-yl) 2-methylprop-2-enoate
CID 149488981
isocyanatomethyl 2-methylprop-2-enoate
CID 15109956
(1-isocyanato-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate
CID 142751751
(2,2,3,4,4-pentamethyloxetan-3-yl)methyl 2-methylprop-2-enoate
CID 118494757
2-methylprop-1-ene;2-methylprop-2-enoyl 2-methylprop-2-enoate
CID 170331800
[1,2-dihydroxy-2-(2-methylprop-2-enoyloxy)cyclohexyl] 2-methylprop-2-enoate
CID 140677617
methane;(2,2,3,4,4-pentamethyloxetan-3-yl)methyl 2-methylprop-2-enoate
CID 158025898
[2-(2-methylprop-2-enoyloxy)oxiran-2-yl]methyl 2-methylprop-2-enoate
CID 141141914
ethyl 2-methylprop-2-enoate;isocyanatoethane
CID 158793197
(2,4,4,6,6,8,8-heptamethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl) 2-methylprop-2-enoate
CID 69400493
ethane-1,2-diol;trimethylsilyl 2-methylprop-2-enoate
CID 87381259

Frequently Asked Questions

What is the IUPAC name of (3-isocyanato-2,3-dimethyloxiran-2-yl) 2-methylprop-2-enoate?
The IUPAC name of (3-isocyanato-2,3-dimethyloxiran-2-yl) 2-methylprop-2-enoate (CID 129226274) is (3-isocyanato-2,3-dimethyloxiran-2-yl) 2-methylprop-2-enoate.
What is the SMILES notation for (3-isocyanato-2,3-dimethyloxiran-2-yl) 2-methylprop-2-enoate?
The canonical SMILES for (3-isocyanato-2,3-dimethyloxiran-2-yl) 2-methylprop-2-enoate is C=C(C)C(=O)OC1(C)OC1(C)N=C=O.
What is the InChIKey of (3-isocyanato-2,3-dimethyloxiran-2-yl) 2-methylprop-2-enoate?
The InChIKey is FCNHAQGEDAGEKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO4/c1-6(2)7(12)13-9(4)8(3,14-9)10-5-11/h1H2,2-4H3.
What are the key properties of (3-isocyanato-2,3-dimethyloxiran-2-yl) 2-methylprop-2-enoate?
(3-isocyanato-2,3-dimethyloxiran-2-yl) 2-methylprop-2-enoate has a molecular weight of 197.19 g/mol, XLogP of 0.90, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-isocyanato-2,3-dimethyloxiran-2-yl) 2-methylprop-2-enoate is sourced from PubChem (CID 129226274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).