1-isocyanatopropan-2-yl prop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate

C14H19NO6 — CID 174829379

IUPAC1-isocyanatopropan-2-yl prop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC1CO1.C=CC(=O)OC(C)CN=C=O
InChIInChI=1S/C7H9NO3.C7H10O3/c1-3-7(10)11-6(2)4-8-5-9;1-5(2)7(8)10-4-6-3-9-6/h3,6H,1,4H2,2H3;6H,1,3-4H2,2H3
InChIKeyJIZUTZGGKQCUMX-UHFFFAOYSA-N
MW297.31 g/mol
LogP0.94
Rot. Bonds7

About 1-isocyanatopropan-2-yl prop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate

1-isocyanatopropan-2-yl prop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate (PubChem CID 174829379) has the molecular formula C14H19NO6 and a molecular weight of 297.31 g/mol. Its IUPAC name is 1-isocyanatopropan-2-yl prop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name1-isocyanatopropan-2-yl prop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate
PubChem CID174829379
Molecular FormulaC14H19NO6
Molecular Weight297.31 g/mol
Exact Mass297.12
IUPAC Name1-isocyanatopropan-2-yl prop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC1CO1.C=CC(=O)OC(C)CN=C=O
InChIInChI=1S/C7H9NO3.C7H10O3/c1-3-7(10)11-6(2)4-8-5-9;1-5(2)7(8)10-4-6-3-9-6/h3,6H,1,4H2,2H3;6H,1,3-4H2,2H3
InChIKeyJIZUTZGGKQCUMX-UHFFFAOYSA-N
XLogP0.94
TPSA94.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 50.94
H-Bond Donors ≤ 50
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 1-isocyanatopropan-2-yl prop-2-enoate;oxiran-2-ylmethyl 2-methylprop-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

oxiran-2-ylmethanol;2-prop-2-enoyloxypropyl 2-methylprop-2-enoate
CID 174491978
[(2R)-oxiran-2-yl]methyl 2-methylprop-2-enoate
CID 904806
methane;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 87151920
formaldehyde;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 159353031
(Z)-but-2-enedioic acid;1-isocyanatopropan-2-yl prop-2-enoate
CID 174744640
butanedioic acid;1-isocyanatopropan-2-yl prop-2-enoate
CID 174749598
oxiran-2-ylmethyl 2-methylprop-2-enoate;oxosilane
CID 174970981
butyl 2-methylprop-2-enoate;butyl prop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 6454134
1-(diethylamino)ethyl 2-methylprop-2-enoate;oxiran-2-ylmethyl prop-2-enoate
CID 174820807
oxiran-2-ylmethyl 2-methylprop-2-enoate;(1-propylcyclopropyl) prop-2-enoate
CID 87085924
2-methylprop-2-enenitrile;oxiran-2-ylmethyl 2-methylprop-2-enoate;hydrate
CID 174885519
butyl 2-methylprop-2-enoate;oxiran-2-ylmethyl prop-2-enoate
CID 88777427

Frequently Asked Questions

What is the IUPAC name of 1-isocyanatopropan-2-yl prop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate?
The IUPAC name of 1-isocyanatopropan-2-yl prop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate (CID 174829379) is 1-isocyanatopropan-2-yl prop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate.
What is the SMILES notation for 1-isocyanatopropan-2-yl prop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate?
The canonical SMILES for 1-isocyanatopropan-2-yl prop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCC1CO1.C=CC(=O)OC(C)CN=C=O.
What is the InChIKey of 1-isocyanatopropan-2-yl prop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate?
The InChIKey is JIZUTZGGKQCUMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO3.C7H10O3/c1-3-7(10)11-6(2)4-8-5-9;1-5(2)7(8)10-4-6-3-9-6/h3,6H,1,4H2,2H3;6H,1,3-4H2,2H3.
What are the key properties of 1-isocyanatopropan-2-yl prop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate?
1-isocyanatopropan-2-yl prop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate has a molecular weight of 297.31 g/mol, XLogP of 0.94, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanatopropan-2-yl prop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate is sourced from PubChem (CID 174829379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).