1,3-dicyano-2,2-dimethylcyclobutane-1,3-dicarboxylic acid

C10H10N2O4 — CID 4179634

IUPAC1,3-dicyano-2,2-dimethylcyclobutane-1,3-dicarboxylic acid
SMILESCC1(C)C(C#N)(C(=O)O)CC1(C#N)C(=O)O
InChIInChI=1S/C10H10N2O4/c1-8(2)9(4-11,6(13)14)3-10(8,5-12)7(15)16/h3H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyHHCCZPJGOPFTQY-UHFFFAOYSA-N
MW222.20 g/mol
LogP0.61
Rot. Bonds2

About 1,3-dicyano-2,2-dimethylcyclobutane-1,3-dicarboxylic acid

1,3-dicyano-2,2-dimethylcyclobutane-1,3-dicarboxylic acid (PubChem CID 4179634) has the molecular formula C10H10N2O4 and a molecular weight of 222.20 g/mol. Its IUPAC name is 1,3-dicyano-2,2-dimethylcyclobutane-1,3-dicarboxylic acid.

Molecular Properties

Compound Name1,3-dicyano-2,2-dimethylcyclobutane-1,3-dicarboxylic acid
PubChem CID4179634
Molecular FormulaC10H10N2O4
Molecular Weight222.20 g/mol
Exact Mass222.06
IUPAC Name1,3-dicyano-2,2-dimethylcyclobutane-1,3-dicarboxylic acid
SMILESCC1(C)C(C#N)(C(=O)O)CC1(C#N)C(=O)O
InChIInChI=1S/C10H10N2O4/c1-8(2)9(4-11,6(13)14)3-10(8,5-12)7(15)16/h3H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyHHCCZPJGOPFTQY-UHFFFAOYSA-N
XLogP0.61
TPSA122.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.20
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,3-dicyano-2,2-dimethylcyclobutane-1,3-dicarboxylic acid?
The IUPAC name of 1,3-dicyano-2,2-dimethylcyclobutane-1,3-dicarboxylic acid (CID 4179634) is 1,3-dicyano-2,2-dimethylcyclobutane-1,3-dicarboxylic acid.
What is the SMILES notation for 1,3-dicyano-2,2-dimethylcyclobutane-1,3-dicarboxylic acid?
The canonical SMILES for 1,3-dicyano-2,2-dimethylcyclobutane-1,3-dicarboxylic acid is CC1(C)C(C#N)(C(=O)O)CC1(C#N)C(=O)O.
What is the InChIKey of 1,3-dicyano-2,2-dimethylcyclobutane-1,3-dicarboxylic acid?
The InChIKey is HHCCZPJGOPFTQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O4/c1-8(2)9(4-11,6(13)14)3-10(8,5-12)7(15)16/h3H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 1,3-dicyano-2,2-dimethylcyclobutane-1,3-dicarboxylic acid?
1,3-dicyano-2,2-dimethylcyclobutane-1,3-dicarboxylic acid has a molecular weight of 222.20 g/mol, XLogP of 0.61, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dicyano-2,2-dimethylcyclobutane-1,3-dicarboxylic acid is sourced from PubChem (CID 4179634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).