2-methylprop-2-enoate isocyanate

C5H5NO3-2 — CID 86653408

IUPAC2-methylprop-2-enoate isocyanate
SMILESC=C(C)C(=O)[O-].[N-]=C=O
InChIInChI=1S/C4H6O2.CNO/c1-3(2)4(5)6;2-1-3/h1H2,2H3,(H,5,6);/q;-1/p-1
InChIKeyLAJNWAHYDRDIGA-UHFFFAOYSA-M
MW127.10 g/mol
LogP-0.80
Rot. Bonds1

About 2-methylprop-2-enoate isocyanate

2-methylprop-2-enoate isocyanate (PubChem CID 86653408) has the molecular formula C5H5NO3-2 and a molecular weight of 127.10 g/mol. Its IUPAC name is 2-methylprop-2-enoate isocyanate.

Molecular Properties

Compound Name2-methylprop-2-enoate isocyanate
PubChem CID86653408
Molecular FormulaC5H5NO3-2
Molecular Weight127.10 g/mol
Exact Mass127.03
IUPAC Name2-methylprop-2-enoate isocyanate
SMILESC=C(C)C(=O)[O-].[N-]=C=O
InChIInChI=1S/C4H6O2.CNO/c1-3(2)4(5)6;2-1-3/h1H2,2H3,(H,5,6);/q;-1/p-1
InChIKeyLAJNWAHYDRDIGA-UHFFFAOYSA-M
XLogP-0.80
TPSA79.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.10
LogP ≤ 5-0.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

2-methylprop-2-enoate
CID 19005746
gadolinium(3+);tris(2-methylprop-2-enoate)
CID 162156326
hexakis(2-methylprop-2-enoate);molybdenum
CID 173015670
bis(2-methylprop-2-enoate);samarium
CID 175299700
sodium;ethene;2-methylprop-2-enoate
CID 23688925
calcium;2-methylprop-2-enoate;chloride
CID 174912380
chromium(3+);2-methylprop-2-enoate;chloride
CID 19738661
CID 159432817
CID 159432817
tris(cyclododecane);bis(2-methylprop-2-enoate)
CID 22328247
2-methylprop-2-enoate;trifluoromethane
CID 158491697
potassium;ethene;2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 23715908
sodium;ethene;2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 159840606

Frequently Asked Questions

What is the IUPAC name of 2-methylprop-2-enoate isocyanate?
The IUPAC name of 2-methylprop-2-enoate isocyanate (CID 86653408) is 2-methylprop-2-enoate isocyanate.
What is the SMILES notation for 2-methylprop-2-enoate isocyanate?
The canonical SMILES for 2-methylprop-2-enoate isocyanate is C=C(C)C(=O)[O-].[N-]=C=O.
What is the InChIKey of 2-methylprop-2-enoate isocyanate?
The InChIKey is LAJNWAHYDRDIGA-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H6O2.CNO/c1-3(2)4(5)6;2-1-3/h1H2,2H3,(H,5,6);/q;-1/p-1.
What are the key properties of 2-methylprop-2-enoate isocyanate?
2-methylprop-2-enoate isocyanate has a molecular weight of 127.10 g/mol, XLogP of -0.80, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylprop-2-enoate isocyanate is sourced from PubChem (CID 86653408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).