isocyanatomethyl 2-methylprop-2-enoate

C6H7NO3 — CID 15109956

IUPACisocyanatomethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCN=C=O
InChIInChI=1S/C6H7NO3/c1-5(2)6(9)10-4-7-3-8/h1,4H2,2H3
InChIKeyBUEJBAKNYNGFTN-UHFFFAOYSA-N
MW141.13 g/mol
LogP0.40
Rot. Bonds3

About isocyanatomethyl 2-methylprop-2-enoate

isocyanatomethyl 2-methylprop-2-enoate (PubChem CID 15109956) has the molecular formula C6H7NO3 and a molecular weight of 141.13 g/mol. Its IUPAC name is isocyanatomethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Nameisocyanatomethyl 2-methylprop-2-enoate
PubChem CID15109956
Molecular FormulaC6H7NO3
Molecular Weight141.13 g/mol
Exact Mass141.04
IUPAC Nameisocyanatomethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCN=C=O
InChIInChI=1S/C6H7NO3/c1-5(2)6(9)10-4-7-3-8/h1,4H2,2H3
InChIKeyBUEJBAKNYNGFTN-UHFFFAOYSA-N
XLogP0.40
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.13
LogP ≤ 50.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

ethyl 2-methylprop-2-enoate;isocyanatoethane
CID 158793197
[4-isocyanato-3-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate
CID 154337142
ethyl 2-methylprop-2-enoate
CID 130475774
ethene;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate
CID 173009937
hydroxymethyl 2-methylprop-2-enoate
CID 159274421
butyl 2-sulfanylprop-2-enoate;2-isocyanatoethyl 2-methylprop-2-enoate
CID 88712916
N-(hydroxymethyl)prop-2-enamide;2-isocyanatoethyl 2-methylprop-2-enoate
CID 88605644
ethyl 2-methylprop-2-enoate;phosphane
CID 159151613
ethane;bis(ethyl 2-methylprop-2-enoate)
CID 146295289
sodium ethyl 2-methylprop-2-enoate
CID 23346885
azane;hydroxymethyl 2-methylprop-2-enoate
CID 172791973
ethyl 2-methylprop-2-enoate;methane
CID 159235789

Frequently Asked Questions

What is the IUPAC name of isocyanatomethyl 2-methylprop-2-enoate?
The IUPAC name of isocyanatomethyl 2-methylprop-2-enoate (CID 15109956) is isocyanatomethyl 2-methylprop-2-enoate.
What is the SMILES notation for isocyanatomethyl 2-methylprop-2-enoate?
The canonical SMILES for isocyanatomethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCN=C=O.
What is the InChIKey of isocyanatomethyl 2-methylprop-2-enoate?
The InChIKey is BUEJBAKNYNGFTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO3/c1-5(2)6(9)10-4-7-3-8/h1,4H2,2H3.
What are the key properties of isocyanatomethyl 2-methylprop-2-enoate?
isocyanatomethyl 2-methylprop-2-enoate has a molecular weight of 141.13 g/mol, XLogP of 0.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for isocyanatomethyl 2-methylprop-2-enoate is sourced from PubChem (CID 15109956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).