1-isocyanatoethyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid

C11H15NO5 — CID 174742154

IUPAC1-isocyanatoethyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.C=C(C)C(=O)OC(C)N=C=O
InChIInChI=1S/C7H9NO3.C4H6O2/c1-5(2)7(10)11-6(3)8-4-9;1-3(2)4(5)6/h6H,1H2,2-3H3;1H2,2H3,(H,5,6)
InChIKeyORSPYNDLLRBEHQ-UHFFFAOYSA-N
MW241.24 g/mol
LogP1.43
Rot. Bonds4

About 1-isocyanatoethyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid

1-isocyanatoethyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid (PubChem CID 174742154) has the molecular formula C11H15NO5 and a molecular weight of 241.24 g/mol. Its IUPAC name is 1-isocyanatoethyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid.

Molecular Properties

Compound Name1-isocyanatoethyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
PubChem CID174742154
Molecular FormulaC11H15NO5
Molecular Weight241.24 g/mol
Exact Mass241.10
IUPAC Name1-isocyanatoethyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.C=C(C)C(=O)OC(C)N=C=O
InChIInChI=1S/C7H9NO3.C4H6O2/c1-5(2)7(10)11-6(3)8-4-9;1-3(2)4(5)6/h6H,1H2,2-3H3;1H2,2H3,(H,5,6)
InChIKeyORSPYNDLLRBEHQ-UHFFFAOYSA-N
XLogP1.43
TPSA93.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.24
LogP ≤ 51.43
H-Bond Donors ≤ 51
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'}

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Related Compounds

butyl carbamate;1-isocyanatoethyl 2-methylprop-2-enoate
CID 175048672
2-isocyanatopropane;2-methylprop-2-enoic acid
CID 157126951
1-isocyanatoethyl (E)-3-hydroxy-2-methylprop-2-enoate
CID 139794747
1-aminoethyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 174390329
propan-2-yl 2-methylprop-2-enoate
CID 146421311
benzene;propan-2-yl 2-methylprop-2-enoate
CID 174524984
[(2R,3R)-3-(2-methylprop-2-enoyloxy)butan-2-yl] 2-methylprop-2-enoate
CID 91001649
2,2-bis(2-methylprop-2-enoyloxy)acetic acid
CID 56621773
methanol;2-(2-methylprop-2-enoyloxy)propanoic acid
CID 174868597
formic acid;1-isocyanatoethyl prop-2-enoate
CID 175319807
1-isocyanatoethyl butanoate
CID 87950357
1,6-diisocyanatohexyl 2-methylprop-2-enoate
CID 174637472

Frequently Asked Questions

What is the IUPAC name of 1-isocyanatoethyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid?
The IUPAC name of 1-isocyanatoethyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid (CID 174742154) is 1-isocyanatoethyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid.
What is the SMILES notation for 1-isocyanatoethyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid?
The canonical SMILES for 1-isocyanatoethyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid is C=C(C)C(=O)O.C=C(C)C(=O)OC(C)N=C=O.
What is the InChIKey of 1-isocyanatoethyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid?
The InChIKey is ORSPYNDLLRBEHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO3.C4H6O2/c1-5(2)7(10)11-6(3)8-4-9;1-3(2)4(5)6/h6H,1H2,2-3H3;1H2,2H3,(H,5,6).
What are the key properties of 1-isocyanatoethyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid?
1-isocyanatoethyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid has a molecular weight of 241.24 g/mol, XLogP of 1.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanatoethyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid is sourced from PubChem (CID 174742154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).