cyanic acid;ethyl 2-methylprop-2-enoate

C7H11NO3 — CID 172737974

IUPACcyanic acid;ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC.N#CO
InChIInChI=1S/C6H10O2.CHNO/c1-4-8-6(7)5(2)3;2-1-3/h2,4H2,1,3H3;3H
InChIKeyIRXBHLHRNNFTCX-UHFFFAOYSA-N
MW157.17 g/mol
LogP0.97
Rot. Bonds2

About cyanic acid;ethyl 2-methylprop-2-enoate

cyanic acid;ethyl 2-methylprop-2-enoate (PubChem CID 172737974) has the molecular formula C7H11NO3 and a molecular weight of 157.17 g/mol. Its IUPAC name is cyanic acid;ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Namecyanic acid;ethyl 2-methylprop-2-enoate
PubChem CID172737974
Molecular FormulaC7H11NO3
Molecular Weight157.17 g/mol
Exact Mass157.07
IUPAC Namecyanic acid;ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC.N#CO
InChIInChI=1S/C6H10O2.CHNO/c1-4-8-6(7)5(2)3;2-1-3/h2,4H2,1,3H3;3H
InChIKeyIRXBHLHRNNFTCX-UHFFFAOYSA-N
XLogP0.97
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.17
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-methylprop-2-enoate
CID 130475774
sodium ethyl 2-methylprop-2-enoate
CID 23346885
ethyl 2-methylprop-2-enoate;phosphane
CID 159151613
ethane;bis(ethyl 2-methylprop-2-enoate)
CID 146295289
ethyl 2-methylprop-2-enoate;methane
CID 159235789
sodium;ethyl 2-methylprop-2-enoate;hydride
CID 173442862
ethenol;ethyl 2-methylprop-2-enoate
CID 174606807
ethyl 2-methylprop-2-enoate;N-methylformamide
CID 158565771
butanedioic acid;bis(ethyl 2-methylprop-2-enoate)
CID 22400036
ethyl 2-methylprop-2-enoate;isocyanic acid;2-methylprop-2-enoic acid
CID 156565147
adamantane;ethyl 2-methylprop-2-enoate
CID 175529705
butan-2-ol;ethyl 2-methylprop-2-enoate
CID 91162607

Frequently Asked Questions

What is the IUPAC name of cyanic acid;ethyl 2-methylprop-2-enoate?
The IUPAC name of cyanic acid;ethyl 2-methylprop-2-enoate (CID 172737974) is cyanic acid;ethyl 2-methylprop-2-enoate.
What is the SMILES notation for cyanic acid;ethyl 2-methylprop-2-enoate?
The canonical SMILES for cyanic acid;ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCC.N#CO.
What is the InChIKey of cyanic acid;ethyl 2-methylprop-2-enoate?
The InChIKey is IRXBHLHRNNFTCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O2.CHNO/c1-4-8-6(7)5(2)3;2-1-3/h2,4H2,1,3H3;3H.
What are the key properties of cyanic acid;ethyl 2-methylprop-2-enoate?
cyanic acid;ethyl 2-methylprop-2-enoate has a molecular weight of 157.17 g/mol, XLogP of 0.97, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyanic acid;ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 172737974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).