2-cyanobut-3-enoic acid

C5H5NO2 — CID 22446665

IUPAC2-cyanobut-3-enoic acid
SMILESC=CC(C#N)C(=O)O
InChIInChI=1S/C5H5NO2/c1-2-4(3-6)5(7)8/h2,4H,1H2,(H,7,8)
InChIKeyFREMWRRNCPNPFR-UHFFFAOYSA-N
MW111.10 g/mol
LogP0.40
Rot. Bonds2

About 2-cyanobut-3-enoic acid

2-cyanobut-3-enoic acid (PubChem CID 22446665) has the molecular formula C5H5NO2 and a molecular weight of 111.10 g/mol. Its IUPAC name is 2-cyanobut-3-enoic acid.

Molecular Properties

Compound Name2-cyanobut-3-enoic acid
PubChem CID22446665
Molecular FormulaC5H5NO2
Molecular Weight111.10 g/mol
Exact Mass111.03
IUPAC Name2-cyanobut-3-enoic acid
SMILESC=CC(C#N)C(=O)O
InChIInChI=1S/C5H5NO2/c1-2-4(3-6)5(7)8/h2,4H,1H2,(H,7,8)
InChIKeyFREMWRRNCPNPFR-UHFFFAOYSA-N
XLogP0.40
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.10
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-cyano-4-methylpent-3-enoic acid
CID 55302890
acetic acid;1-cyanoprop-2-enyl acetate
CID 175153235
2-cyanobutanedioic acid;prop-1-ene
CID 87687886
3-(2-adamantylidene)-2-cyanopropanoic acid
CID 21236426
(2S)-2-hydroxybut-3-enenitrile
CID 11115982
acetic acid;prop-2-enenitrile
CID 87100572
2-chloro-3-oxopent-4-enenitrile
CID 141438323
2-(1-carboxyprop-2-enylamino)but-3-enoic acid
CID 66821518
2-formylbut-3-enoic acid
CID 87992568
azane;2-fluorobut-3-enoic acid
CID 173159919
1-carboxyprop-2-enylazanium chloride
CID 87996071
1-cyanoprop-2-enyl benzoate
CID 13229624

Frequently Asked Questions

What is the IUPAC name of 2-cyanobut-3-enoic acid?
The IUPAC name of 2-cyanobut-3-enoic acid (CID 22446665) is 2-cyanobut-3-enoic acid.
What is the SMILES notation for 2-cyanobut-3-enoic acid?
The canonical SMILES for 2-cyanobut-3-enoic acid is C=CC(C#N)C(=O)O.
What is the InChIKey of 2-cyanobut-3-enoic acid?
The InChIKey is FREMWRRNCPNPFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5NO2/c1-2-4(3-6)5(7)8/h2,4H,1H2,(H,7,8).
What are the key properties of 2-cyanobut-3-enoic acid?
2-cyanobut-3-enoic acid has a molecular weight of 111.10 g/mol, XLogP of 0.40, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanobut-3-enoic acid is sourced from PubChem (CID 22446665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).