1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;piperazine

C13H20N2O4 — CID 159382495

IUPAC1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;piperazine
SMILESC1CNCCN1.CC1(C(=O)O)C=CC=C(C(=O)O)C1
InChIInChI=1S/C9H10O4.C4H10N2/c1-9(8(12)13)4-2-3-6(5-9)7(10)11;1-2-6-4-3-5-1/h2-4H,5H2,1H3,(H,10,11)(H,12,13);5-6H,1-4H2
InChIKeyLLCAJDCFVSJFLM-UHFFFAOYSA-N
MW268.31 g/mol
LogP0.23
Rot. Bonds2

About 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;piperazine

1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;piperazine (PubChem CID 159382495) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;piperazine.

Molecular Properties

Compound Name1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;piperazine
PubChem CID159382495
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Name1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;piperazine
SMILESC1CNCCN1.CC1(C(=O)O)C=CC=C(C(=O)O)C1
InChIInChI=1S/C9H10O4.C4H10N2/c1-9(8(12)13)4-2-3-6(5-9)7(10)11;1-2-6-4-3-5-1/h2-4H,5H2,1H3,(H,10,11)(H,12,13);5-6H,1-4H2
InChIKeyLLCAJDCFVSJFLM-UHFFFAOYSA-N
XLogP0.23
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 50.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;piperazine?
The IUPAC name of 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;piperazine (CID 159382495) is 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;piperazine.
What is the SMILES notation for 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;piperazine?
The canonical SMILES for 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;piperazine is C1CNCCN1.CC1(C(=O)O)C=CC=C(C(=O)O)C1.
What is the InChIKey of 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;piperazine?
The InChIKey is LLCAJDCFVSJFLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O4.C4H10N2/c1-9(8(12)13)4-2-3-6(5-9)7(10)11;1-2-6-4-3-5-1/h2-4H,5H2,1H3,(H,10,11)(H,12,13);5-6H,1-4H2.
What are the key properties of 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;piperazine?
1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;piperazine has a molecular weight of 268.31 g/mol, XLogP of 0.23, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;piperazine is sourced from PubChem (CID 159382495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).