prop-2-enyl 2-cyano-3-hydroxyprop-2-enoate

C7H7NO3 — CID 87972102

IUPACprop-2-enyl 2-cyano-3-hydroxyprop-2-enoate
SMILESC=CCOC(=O)C(C#N)=CO
InChIInChI=1S/C7H7NO3/c1-2-3-11-7(10)6(4-8)5-9/h2,5,9H,1,3H2
InChIKeyMOXLRNVMFKOMGM-UHFFFAOYSA-N
MW153.14 g/mol
LogP0.68
Rot. Bonds3

About prop-2-enyl 2-cyano-3-hydroxyprop-2-enoate

prop-2-enyl 2-cyano-3-hydroxyprop-2-enoate (PubChem CID 87972102) has the molecular formula C7H7NO3 and a molecular weight of 153.14 g/mol. Its IUPAC name is prop-2-enyl 2-cyano-3-hydroxyprop-2-enoate.

Molecular Properties

Compound Nameprop-2-enyl 2-cyano-3-hydroxyprop-2-enoate
PubChem CID87972102
Molecular FormulaC7H7NO3
Molecular Weight153.14 g/mol
Exact Mass153.04
IUPAC Nameprop-2-enyl 2-cyano-3-hydroxyprop-2-enoate
SMILESC=CCOC(=O)C(C#N)=CO
InChIInChI=1S/C7H7NO3/c1-2-3-11-7(10)6(4-8)5-9/h2,5,9H,1,3H2
InChIKeyMOXLRNVMFKOMGM-UHFFFAOYSA-N
XLogP0.68
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.14
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

prop-2-enyl 2-cyanohexa-2,4-dienoate
CID 86166593
prop-2-enyl (E)-2-cyano-3-(thiadiazol-4-yl)prop-2-enoate
CID 47203671
prop-2-enyl 2-cyano-3-(5-methylfuran-2-yl)prop-2-enoate
CID 76862594
prop-2-enyl (E)-2-cyano-3-(3-nitrophenyl)prop-2-enoate
CID 7605290
prop-2-enyl (Z)-3-(3-chloro-4-hydroxyphenyl)-2-cyanoprop-2-enoate
CID 47448676
2-cyano-3-hydroxyprop-2-enamide
CID 3286231
(Z)-2-cyano-3-hydroxyprop-2-enamide
CID 45050446
azane;prop-2-enyl 2-(hydroxymethylidene)pent-4-enoate
CID 173431972
prop-2-enyl (E)-2-cyano-3-(3-methoxy-2-propan-2-yloxyphenyl)prop-2-enoate
CID 7972797
prop-2-enyl (E)-2-cyano-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
CID 7972729
2-methylpropyl 2-cyanoprop-2-enoate;prop-2-enyl 2-cyanoprop-2-enoate
CID 161002786
2-oxo-2-prop-2-enoxyacetate
CID 18533281

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-cyano-3-hydroxyprop-2-enoate?
The IUPAC name of prop-2-enyl 2-cyano-3-hydroxyprop-2-enoate (CID 87972102) is prop-2-enyl 2-cyano-3-hydroxyprop-2-enoate.
What is the SMILES notation for prop-2-enyl 2-cyano-3-hydroxyprop-2-enoate?
The canonical SMILES for prop-2-enyl 2-cyano-3-hydroxyprop-2-enoate is C=CCOC(=O)C(C#N)=CO.
What is the InChIKey of prop-2-enyl 2-cyano-3-hydroxyprop-2-enoate?
The InChIKey is MOXLRNVMFKOMGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO3/c1-2-3-11-7(10)6(4-8)5-9/h2,5,9H,1,3H2.
What are the key properties of prop-2-enyl 2-cyano-3-hydroxyprop-2-enoate?
prop-2-enyl 2-cyano-3-hydroxyprop-2-enoate has a molecular weight of 153.14 g/mol, XLogP of 0.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-cyano-3-hydroxyprop-2-enoate is sourced from PubChem (CID 87972102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).