2,3-dicyanoprop-2-enoic acid;prop-2-enoic acid

C8H6N2O4 — CID 175098761

IUPAC2,3-dicyanoprop-2-enoic acid;prop-2-enoic acid
SMILESC=CC(=O)O.N#CC=C(C#N)C(=O)O
InChIInChI=1S/C5H2N2O2.C3H4O2/c6-2-1-4(3-7)5(8)9;1-2-3(4)5/h1H,(H,8,9);2H,1H2,(H,4,5)
InChIKeyWTOYLNRINADMEC-UHFFFAOYSA-N
MW194.15 g/mol
LogP0.30
Rot. Bonds2

About 2,3-dicyanoprop-2-enoic acid;prop-2-enoic acid

2,3-dicyanoprop-2-enoic acid;prop-2-enoic acid (PubChem CID 175098761) has the molecular formula C8H6N2O4 and a molecular weight of 194.15 g/mol. Its IUPAC name is 2,3-dicyanoprop-2-enoic acid;prop-2-enoic acid.

Molecular Properties

Compound Name2,3-dicyanoprop-2-enoic acid;prop-2-enoic acid
PubChem CID175098761
Molecular FormulaC8H6N2O4
Molecular Weight194.15 g/mol
Exact Mass194.03
IUPAC Name2,3-dicyanoprop-2-enoic acid;prop-2-enoic acid
SMILESC=CC(=O)O.N#CC=C(C#N)C(=O)O
InChIInChI=1S/C5H2N2O2.C3H4O2/c6-2-1-4(3-7)5(8)9;1-2-3(4)5/h1H,(H,8,9);2H,1H2,(H,4,5)
InChIKeyWTOYLNRINADMEC-UHFFFAOYSA-N
XLogP0.30
TPSA122.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.15
LogP ≤ 50.30
H-Bond Donors ≤ 52
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'}

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Related Compounds

prop-2-enoic acid;hexahydrate
CID 172682107
2,3-dicyanoprop-2-enamide
CID 173308718
ethene;prop-2-enoic acid;hydrate
CID 174424399
(E)-2-cyano-3-hydroxyprop-2-enoic acid
CID 59895711
(2E,4E)-2-cyano-4-ethenylhepta-2,4,6-trienoic acid
CID 144992208
2-cyano-4-methyl-5-oxohepta-2,6-dienoic acid
CID 175468977
2-methylbut-2-enoic acid;prop-2-enenitrile;prop-2-enoic acid
CID 173419486
buta-1,3-diene;2-methylprop-2-enenitrile;prop-2-enoic acid
CID 157263560
2-cyanopent-2-enoic acid
CID 53421663
propa-1,2-diene;prop-2-enoic acid
CID 87528700
carbon dioxide;prop-2-enoic acid
CID 91485631
ethenylsilane;prop-2-enoic acid
CID 159736042

Frequently Asked Questions

What is the IUPAC name of 2,3-dicyanoprop-2-enoic acid;prop-2-enoic acid?
The IUPAC name of 2,3-dicyanoprop-2-enoic acid;prop-2-enoic acid (CID 175098761) is 2,3-dicyanoprop-2-enoic acid;prop-2-enoic acid.
What is the SMILES notation for 2,3-dicyanoprop-2-enoic acid;prop-2-enoic acid?
The canonical SMILES for 2,3-dicyanoprop-2-enoic acid;prop-2-enoic acid is C=CC(=O)O.N#CC=C(C#N)C(=O)O.
What is the InChIKey of 2,3-dicyanoprop-2-enoic acid;prop-2-enoic acid?
The InChIKey is WTOYLNRINADMEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H2N2O2.C3H4O2/c6-2-1-4(3-7)5(8)9;1-2-3(4)5/h1H,(H,8,9);2H,1H2,(H,4,5).
What are the key properties of 2,3-dicyanoprop-2-enoic acid;prop-2-enoic acid?
2,3-dicyanoprop-2-enoic acid;prop-2-enoic acid has a molecular weight of 194.15 g/mol, XLogP of 0.30, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dicyanoprop-2-enoic acid;prop-2-enoic acid is sourced from PubChem (CID 175098761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).