2-(dicyanomethylidene)butanoic acid

C7H6N2O2 — CID 129021812

IUPAC2-(dicyanomethylidene)butanoic acid
SMILESCCC(C(=O)O)=C(C#N)C#N
InChIInChI=1S/C7H6N2O2/c1-2-6(7(10)11)5(3-8)4-9/h2H2,1H3,(H,10,11)
InChIKeyYSWHSSRKXVDOOU-UHFFFAOYSA-N
MW150.14 g/mol
LogP0.82
Rot. Bonds2

About 2-(dicyanomethylidene)butanoic acid

2-(dicyanomethylidene)butanoic acid (PubChem CID 129021812) has the molecular formula C7H6N2O2 and a molecular weight of 150.14 g/mol. Its IUPAC name is 2-(dicyanomethylidene)butanoic acid.

Molecular Properties

Compound Name2-(dicyanomethylidene)butanoic acid
PubChem CID129021812
Molecular FormulaC7H6N2O2
Molecular Weight150.14 g/mol
Exact Mass150.04
IUPAC Name2-(dicyanomethylidene)butanoic acid
SMILESCCC(C(=O)O)=C(C#N)C#N
InChIInChI=1S/C7H6N2O2/c1-2-6(7(10)11)5(3-8)4-9/h2H2,1H3,(H,10,11)
InChIKeyYSWHSSRKXVDOOU-UHFFFAOYSA-N
XLogP0.82
TPSA84.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.14
LogP ≤ 50.82
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

(E)-3-cyano-2-ethylnon-2-enoic acid
CID 87122960
dicyano (E)-2,3-diethylbut-2-enedioate
CID 74764625
2-[chloro(cyano)methylidene]pentanoic acid
CID 87221585
2-(1-cyanopropylidene)octanoic acid
CID 87122961
3-chloro-2-ethylpent-2-enoic acid
CID 139927928
(Z)-2-ethyl-3-hydroxyhex-2-enoic acid
CID 173169828
propanoic acid;hydrate
CID 57432895
(E)-2-cyano-3-ethylhex-2-enoic acid
CID 130430300
4-bromo-2-ethyl-3-methylbut-2-enoic acid
CID 71436552
(E)-2-ethyl-3-(1-hydroxyethyl)but-2-enedioic acid
CID 87892946
2-oxobutanoic acid;hydrate
CID 87187128
2-cyanopent-2-enoic acid
CID 53421663

Frequently Asked Questions

What is the IUPAC name of 2-(dicyanomethylidene)butanoic acid?
The IUPAC name of 2-(dicyanomethylidene)butanoic acid (CID 129021812) is 2-(dicyanomethylidene)butanoic acid.
What is the SMILES notation for 2-(dicyanomethylidene)butanoic acid?
The canonical SMILES for 2-(dicyanomethylidene)butanoic acid is CCC(C(=O)O)=C(C#N)C#N.
What is the InChIKey of 2-(dicyanomethylidene)butanoic acid?
The InChIKey is YSWHSSRKXVDOOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2O2/c1-2-6(7(10)11)5(3-8)4-9/h2H2,1H3,(H,10,11).
What are the key properties of 2-(dicyanomethylidene)butanoic acid?
2-(dicyanomethylidene)butanoic acid has a molecular weight of 150.14 g/mol, XLogP of 0.82, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dicyanomethylidene)butanoic acid is sourced from PubChem (CID 129021812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).