2-hydroxyethyl prop-2-enoate;isocyanic acid

C6H9NO4 — CID 88778139

IUPAC2-hydroxyethyl prop-2-enoate;isocyanic acid
SMILESC=CC(=O)OCCO.N=C=O
InChIInChI=1S/C5H8O3.CHNO/c1-2-5(7)8-4-3-6;2-1-3/h2,6H,1,3-4H2;2H
InChIKeyOFRJWIJFSRHICC-UHFFFAOYSA-N
MW159.14 g/mol
LogP-0.39
Rot. Bonds3

About 2-hydroxyethyl prop-2-enoate;isocyanic acid

2-hydroxyethyl prop-2-enoate;isocyanic acid (PubChem CID 88778139) has the molecular formula C6H9NO4 and a molecular weight of 159.14 g/mol. Its IUPAC name is 2-hydroxyethyl prop-2-enoate;isocyanic acid.

Molecular Properties

Compound Name2-hydroxyethyl prop-2-enoate;isocyanic acid
PubChem CID88778139
Molecular FormulaC6H9NO4
Molecular Weight159.14 g/mol
Exact Mass159.05
IUPAC Name2-hydroxyethyl prop-2-enoate;isocyanic acid
SMILESC=CC(=O)OCCO.N=C=O
InChIInChI=1S/C5H8O3.CHNO/c1-2-5(7)8-4-3-6;2-1-3/h2,6H,1,3-4H2;2H
InChIKeyOFRJWIJFSRHICC-UHFFFAOYSA-N
XLogP-0.39
TPSA87.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.14
LogP ≤ 5-0.39
H-Bond Donors ≤ 52
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

3-hydroxypropyl prop-2-enoate;isocyanic acid
CID 172728608
2-aminoethanol;2-hydroxyethyl prop-2-enoate
CID 158127048
2-hydroxyethyl prop-2-enoate;hexakis(prop-1-ene)
CID 173070225
2-hydroxyethyl prop-2-enoate;prop-2-enenitrile
CID 87740530
but-2-enedioic acid;2-hydroxyethyl prop-2-enoate
CID 173025199
2-hydroxyethyl prop-2-enoate;3-hydroxypropyl prop-2-enoate
CID 87909374
2-hydroxyethyl prop-2-enoate sulfate
CID 20566072
ethoxyethane;2-hydroxyethyl prop-2-enoate
CID 87338158
isocyanic acid;octyl prop-2-enoate
CID 172701484
sodium;ethenesulfonate;2-hydroxyethyl prop-2-enoate
CID 159658486
ethyl acetate;2-hydroxyethyl prop-2-enoate
CID 161101194
2-hydroxyethyl prop-2-enoate;3-hydroxyprop-2-enyl prop-2-enoate
CID 173020025

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl prop-2-enoate;isocyanic acid?
The IUPAC name of 2-hydroxyethyl prop-2-enoate;isocyanic acid (CID 88778139) is 2-hydroxyethyl prop-2-enoate;isocyanic acid.
What is the SMILES notation for 2-hydroxyethyl prop-2-enoate;isocyanic acid?
The canonical SMILES for 2-hydroxyethyl prop-2-enoate;isocyanic acid is C=CC(=O)OCCO.N=C=O.
What is the InChIKey of 2-hydroxyethyl prop-2-enoate;isocyanic acid?
The InChIKey is OFRJWIJFSRHICC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O3.CHNO/c1-2-5(7)8-4-3-6;2-1-3/h2,6H,1,3-4H2;2H.
What are the key properties of 2-hydroxyethyl prop-2-enoate;isocyanic acid?
2-hydroxyethyl prop-2-enoate;isocyanic acid has a molecular weight of 159.14 g/mol, XLogP of -0.39, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl prop-2-enoate;isocyanic acid is sourced from PubChem (CID 88778139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).