2,2-dicyanopentanoic acid

C7H8N2O2 — CID 54086786

IUPAC2,2-dicyanopentanoic acid
SMILESCCCC(C#N)(C#N)C(=O)O
InChIInChI=1S/C7H8N2O2/c1-2-3-7(4-8,5-9)6(10)11/h2-3H2,1H3,(H,10,11)
InChIKeyMRBBLYNDWDOXQB-UHFFFAOYSA-N
MW152.15 g/mol
LogP0.90
Rot. Bonds3

About 2,2-dicyanopentanoic acid

2,2-dicyanopentanoic acid (PubChem CID 54086786) has the molecular formula C7H8N2O2 and a molecular weight of 152.15 g/mol. Its IUPAC name is 2,2-dicyanopentanoic acid.

Molecular Properties

Compound Name2,2-dicyanopentanoic acid
PubChem CID54086786
Molecular FormulaC7H8N2O2
Molecular Weight152.15 g/mol
Exact Mass152.06
IUPAC Name2,2-dicyanopentanoic acid
SMILESCCCC(C#N)(C#N)C(=O)O
InChIInChI=1S/C7H8N2O2/c1-2-3-7(4-8,5-9)6(10)11/h2-3H2,1H3,(H,10,11)
InChIKeyMRBBLYNDWDOXQB-UHFFFAOYSA-N
XLogP0.90
TPSA84.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.15
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-Cyano-4-methylbutanoic acid
CID 9898827
2-Cyanopentanoic acid
CID 255339
2-Cyano-2-ethylbutanoic acid
CID 12477122
4-Cyano-2-methylbutanoic acid
CID 18941571
3-Cyano-3,3-dimethylpropanoic acid
CID 55299918
2-Cyano-4-methylpentanoic acid
CID 255342
4-Cyano-2,2-dimethylbutanoic acid
CID 245628
4-Cyano-4,4-dimethylbutanoic acid
CID 18737279
1-Cyanocyclobutane-1-carboxylic acid
CID 21540878
3-Cyano-2,2-dimethylpropanoic acid
CID 22715210
1-Cyano-2-methylcyclopropane-1-carboxylic acid
CID 77611790
1-Cyano-2,2-dimethylcyclopropane-1-carboxylic acid
CID 88978883

Frequently Asked Questions

What is the IUPAC name of 2,2-dicyanopentanoic acid?
The IUPAC name of 2,2-dicyanopentanoic acid (CID 54086786) is 2,2-dicyanopentanoic acid.
What is the SMILES notation for 2,2-dicyanopentanoic acid?
The canonical SMILES for 2,2-dicyanopentanoic acid is CCCC(C#N)(C#N)C(=O)O.
What is the InChIKey of 2,2-dicyanopentanoic acid?
The InChIKey is MRBBLYNDWDOXQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O2/c1-2-3-7(4-8,5-9)6(10)11/h2-3H2,1H3,(H,10,11).
What are the key properties of 2,2-dicyanopentanoic acid?
2,2-dicyanopentanoic acid has a molecular weight of 152.15 g/mol, XLogP of 0.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dicyanopentanoic acid is sourced from PubChem (CID 54086786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).