2,3-dicyanobut-2-enoic acid

C6H4N2O2 — CID 172783175

IUPAC2,3-dicyanobut-2-enoic acid
SMILESCC(C#N)=C(C#N)C(=O)O
InChIInChI=1S/C6H4N2O2/c1-4(2-7)5(3-8)6(9)10/h1H3,(H,9,10)
InChIKeyONNOKHUKFMPJTM-UHFFFAOYSA-N
MW136.11 g/mol
LogP0.43
Rot. Bonds1

About 2,3-dicyanobut-2-enoic acid

2,3-dicyanobut-2-enoic acid (PubChem CID 172783175) has the molecular formula C6H4N2O2 and a molecular weight of 136.11 g/mol. Its IUPAC name is 2,3-dicyanobut-2-enoic acid.

Molecular Properties

Compound Name2,3-dicyanobut-2-enoic acid
PubChem CID172783175
Molecular FormulaC6H4N2O2
Molecular Weight136.11 g/mol
Exact Mass136.03
IUPAC Name2,3-dicyanobut-2-enoic acid
SMILESCC(C#N)=C(C#N)C(=O)O
InChIInChI=1S/C6H4N2O2/c1-4(2-7)5(3-8)6(9)10/h1H3,(H,9,10)
InChIKeyONNOKHUKFMPJTM-UHFFFAOYSA-N
XLogP0.43
TPSA84.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.11
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

2-cyano-3-methylsulfanylbut-2-enoic acid
CID 154271821
(Z)-2-cyano-4-methoxy-3-methylpent-2-enoic acid
CID 174676083
acetic acid;carbonocyanidic acid;hydrate
CID 173278847
acetic acid;carbonocyanidic acid
CID 87059640
(E)-2,3-dimethylbut-2-enedinitrile;ethane
CID 145022966
2-cyano-3,3-bis(ethylsulfanyl)prop-2-enoic acid
CID 172763710
(E)-2-cyano-3-ethylhex-2-enoic acid
CID 130430300
acetic acid;manganese;tetrahydrate
CID 178069783
2-cyano-5-methylsulfanyl-3-(2-methylsulfanylethyl)pent-2-enoic acid
CID 174464302
3-cyano-2-formyloxybut-2-enoic acid
CID 91497760
(2Z)-2,3-dicyanopenta-2,4-dienoic acid
CID 87450183
2,3-dimethylbut-2-enenitrile
CID 15561851

Frequently Asked Questions

What is the IUPAC name of 2,3-dicyanobut-2-enoic acid?
The IUPAC name of 2,3-dicyanobut-2-enoic acid (CID 172783175) is 2,3-dicyanobut-2-enoic acid.
What is the SMILES notation for 2,3-dicyanobut-2-enoic acid?
The canonical SMILES for 2,3-dicyanobut-2-enoic acid is CC(C#N)=C(C#N)C(=O)O.
What is the InChIKey of 2,3-dicyanobut-2-enoic acid?
The InChIKey is ONNOKHUKFMPJTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4N2O2/c1-4(2-7)5(3-8)6(9)10/h1H3,(H,9,10).
What are the key properties of 2,3-dicyanobut-2-enoic acid?
2,3-dicyanobut-2-enoic acid has a molecular weight of 136.11 g/mol, XLogP of 0.43, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dicyanobut-2-enoic acid is sourced from PubChem (CID 172783175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).