(3-isocyanato-2-methyl-1-prop-2-enoyloxypropyl) prop-2-enoate

C11H13NO5 — CID 165178525

IUPAC(3-isocyanato-2-methyl-1-prop-2-enoyloxypropyl) prop-2-enoate
SMILESC=CC(=O)OC(OC(=O)C=C)C(C)CN=C=O
InChIInChI=1S/C11H13NO5/c1-4-9(14)16-11(17-10(15)5-2)8(3)6-12-7-13/h4-5,8,11H,1-2,6H2,3H3
InChIKeyXGVGXTOAXAETAV-UHFFFAOYSA-N
MW239.23 g/mol
LogP0.74
Rot. Bonds7

About (3-isocyanato-2-methyl-1-prop-2-enoyloxypropyl) prop-2-enoate

(3-isocyanato-2-methyl-1-prop-2-enoyloxypropyl) prop-2-enoate (PubChem CID 165178525) has the molecular formula C11H13NO5 and a molecular weight of 239.23 g/mol. Its IUPAC name is (3-isocyanato-2-methyl-1-prop-2-enoyloxypropyl) prop-2-enoate.

Molecular Properties

Compound Name(3-isocyanato-2-methyl-1-prop-2-enoyloxypropyl) prop-2-enoate
PubChem CID165178525
Molecular FormulaC11H13NO5
Molecular Weight239.23 g/mol
Exact Mass239.08
IUPAC Name(3-isocyanato-2-methyl-1-prop-2-enoyloxypropyl) prop-2-enoate
SMILESC=CC(=O)OC(OC(=O)C=C)C(C)CN=C=O
InChIInChI=1S/C11H13NO5/c1-4-9(14)16-11(17-10(15)5-2)8(3)6-12-7-13/h4-5,8,11H,1-2,6H2,3H3
InChIKeyXGVGXTOAXAETAV-UHFFFAOYSA-N
XLogP0.74
TPSA82.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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

butanedioic acid;1-isocyanatopropan-2-yl prop-2-enoate
CID 174749598
(Z)-but-2-enedioic acid;1-isocyanatopropan-2-yl prop-2-enoate
CID 174744640
4-isocyanatobutan-2-yl prop-2-enoate
CID 87301785
10-isocyanatodecan-2-yl prop-2-enoate
CID 141427144
1-(1-prop-2-enoyloxyethoxy)ethyl prop-2-enoate
CID 18008699
ethyl prop-2-enoate;2-isocyanatoethyl prop-2-enoate
CID 175563767
2-isocyanatoethyl prop-2-enoate;methyl prop-2-enoate
CID 174978491
1-carbamoyloxyethyl prop-2-enoate;1-isocyanatohexane
CID 87570156
3-isocyanatopentan-2-yl prop-2-enoate
CID 57103280
formic acid;1-isocyanatoethyl prop-2-enoate
CID 175319807
1-isocyanatopropan-2-yl prop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 174829379
(2-hydroxy-1-prop-2-enoxypropyl) prop-2-enoate
CID 174425123

Frequently Asked Questions

What is the IUPAC name of (3-isocyanato-2-methyl-1-prop-2-enoyloxypropyl) prop-2-enoate?
The IUPAC name of (3-isocyanato-2-methyl-1-prop-2-enoyloxypropyl) prop-2-enoate (CID 165178525) is (3-isocyanato-2-methyl-1-prop-2-enoyloxypropyl) prop-2-enoate.
What is the SMILES notation for (3-isocyanato-2-methyl-1-prop-2-enoyloxypropyl) prop-2-enoate?
The canonical SMILES for (3-isocyanato-2-methyl-1-prop-2-enoyloxypropyl) prop-2-enoate is C=CC(=O)OC(OC(=O)C=C)C(C)CN=C=O.
What is the InChIKey of (3-isocyanato-2-methyl-1-prop-2-enoyloxypropyl) prop-2-enoate?
The InChIKey is XGVGXTOAXAETAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO5/c1-4-9(14)16-11(17-10(15)5-2)8(3)6-12-7-13/h4-5,8,11H,1-2,6H2,3H3.
What are the key properties of (3-isocyanato-2-methyl-1-prop-2-enoyloxypropyl) prop-2-enoate?
(3-isocyanato-2-methyl-1-prop-2-enoyloxypropyl) prop-2-enoate has a molecular weight of 239.23 g/mol, XLogP of 0.74, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-isocyanato-2-methyl-1-prop-2-enoyloxypropyl) prop-2-enoate is sourced from PubChem (CID 165178525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).