2-hydroxyethyl prop-2-enoate;prop-2-enenitrile

C8H11NO3 — CID 87740530

IUPAC2-hydroxyethyl prop-2-enoate;prop-2-enenitrile
SMILESC=CC#N.C=CC(=O)OCCO
InChIInChI=1S/C5H8O3.C3H3N/c1-2-5(7)8-4-3-6;1-2-3-4/h2,6H,1,3-4H2;2H,1H2
InChIKeyGVZFXFSNUBVUAA-UHFFFAOYSA-N
MW169.18 g/mol
LogP0.40
Rot. Bonds3

About 2-hydroxyethyl prop-2-enoate;prop-2-enenitrile

2-hydroxyethyl prop-2-enoate;prop-2-enenitrile (PubChem CID 87740530) has the molecular formula C8H11NO3 and a molecular weight of 169.18 g/mol. Its IUPAC name is 2-hydroxyethyl prop-2-enoate;prop-2-enenitrile.

Molecular Properties

Compound Name2-hydroxyethyl prop-2-enoate;prop-2-enenitrile
PubChem CID87740530
Molecular FormulaC8H11NO3
Molecular Weight169.18 g/mol
Exact Mass169.07
IUPAC Name2-hydroxyethyl prop-2-enoate;prop-2-enenitrile
SMILESC=CC#N.C=CC(=O)OCCO
InChIInChI=1S/C5H8O3.C3H3N/c1-2-5(7)8-4-3-6;1-2-3-4/h2,6H,1,3-4H2;2H,1H2
InChIKeyGVZFXFSNUBVUAA-UHFFFAOYSA-N
XLogP0.40
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-hydroxyethyl prop-2-enoate;prop-2-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-hydroxyethyl prop-2-enoate;isocyanic acid
CID 88778139
2-aminoethanol;2-hydroxyethyl prop-2-enoate
CID 158127048
2-hydroxyethyl prop-2-enoate;hexakis(prop-1-ene)
CID 173070225
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
decyl prop-2-enoate;prop-2-enenitrile
CID 18458407
butyl prop-2-enoate;formonitrile;prop-2-enenitrile
CID 174714541
ethoxyethane;2-hydroxyethyl prop-2-enoate
CID 87338158
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;prop-2-enenitrile?
The IUPAC name of 2-hydroxyethyl prop-2-enoate;prop-2-enenitrile (CID 87740530) is 2-hydroxyethyl prop-2-enoate;prop-2-enenitrile.
What is the SMILES notation for 2-hydroxyethyl prop-2-enoate;prop-2-enenitrile?
The canonical SMILES for 2-hydroxyethyl prop-2-enoate;prop-2-enenitrile is C=CC#N.C=CC(=O)OCCO.
What is the InChIKey of 2-hydroxyethyl prop-2-enoate;prop-2-enenitrile?
The InChIKey is GVZFXFSNUBVUAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O3.C3H3N/c1-2-5(7)8-4-3-6;1-2-3-4/h2,6H,1,3-4H2;2H,1H2.
What are the key properties of 2-hydroxyethyl prop-2-enoate;prop-2-enenitrile?
2-hydroxyethyl prop-2-enoate;prop-2-enenitrile has a molecular weight of 169.18 g/mol, XLogP of 0.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl prop-2-enoate;prop-2-enenitrile is sourced from PubChem (CID 87740530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).