2,2-dicyanoheptanedioic acid

C9H10N2O4 — CID 88773820

IUPAC2,2-dicyanoheptanedioic acid
SMILESN#CC(C#N)(CCCCC(=O)O)C(=O)O
InChIInChI=1S/C9H10N2O4/c10-5-9(6-11,8(14)15)4-2-1-3-7(12)13/h1-4H2,(H,12,13)(H,14,15)
InChIKeyJQKIOTBIEFXCOT-UHFFFAOYSA-N
MW210.19 g/mol
LogP0.75
Rot. Bonds6

About 2,2-dicyanoheptanedioic acid

2,2-dicyanoheptanedioic acid (PubChem CID 88773820) has the molecular formula C9H10N2O4 and a molecular weight of 210.19 g/mol. Its IUPAC name is 2,2-dicyanoheptanedioic acid.

Molecular Properties

Compound Name2,2-dicyanoheptanedioic acid
PubChem CID88773820
Molecular FormulaC9H10N2O4
Molecular Weight210.19 g/mol
Exact Mass210.06
IUPAC Name2,2-dicyanoheptanedioic acid
SMILESN#CC(C#N)(CCCCC(=O)O)C(=O)O
InChIInChI=1S/C9H10N2O4/c10-5-9(6-11,8(14)15)4-2-1-3-7(12)13/h1-4H2,(H,12,13)(H,14,15)
InChIKeyJQKIOTBIEFXCOT-UHFFFAOYSA-N
XLogP0.75
TPSA122.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.19
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,2-dicyanoheptanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

16,16,16-trihydroxyhexadecanoic acid
CID 57274124
octane-1,1,1,8-tetracarboxylic acid
CID 18521141
ethene;hexanedioic acid
CID 173462672
CID 131872623
CID 131872623
6,6,6-triaminohexanoic acid
CID 131720979
heptakis(decanedioic acid);ethene
CID 173236204
azane;decanedioic acid;tetrahydrate
CID 175249510
2,2-dimethyloctanedioic acid
CID 21225473
2,2-dimethylicosanedioic acid
CID 87760954
azane;2,2-diaminoheptanedioic acid
CID 174813114
tetradecanedioic acid
CID 13185
decanedioic acid;tris(nonanedioic acid)
CID 159759294

Frequently Asked Questions

What is the IUPAC name of 2,2-dicyanoheptanedioic acid?
The IUPAC name of 2,2-dicyanoheptanedioic acid (CID 88773820) is 2,2-dicyanoheptanedioic acid.
What is the SMILES notation for 2,2-dicyanoheptanedioic acid?
The canonical SMILES for 2,2-dicyanoheptanedioic acid is N#CC(C#N)(CCCCC(=O)O)C(=O)O.
What is the InChIKey of 2,2-dicyanoheptanedioic acid?
The InChIKey is JQKIOTBIEFXCOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O4/c10-5-9(6-11,8(14)15)4-2-1-3-7(12)13/h1-4H2,(H,12,13)(H,14,15).
What are the key properties of 2,2-dicyanoheptanedioic acid?
2,2-dicyanoheptanedioic acid has a molecular weight of 210.19 g/mol, XLogP of 0.75, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dicyanoheptanedioic acid is sourced from PubChem (CID 88773820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).