4-methylbenzene-1,3-dicarboxylic acid;piperazine-1-carbaldehyde

C14H18N2O5 — CID 174755886

IUPAC4-methylbenzene-1,3-dicarboxylic acid;piperazine-1-carbaldehyde
SMILESCc1ccc(C(=O)O)cc1C(=O)O.O=CN1CCNCC1
InChIInChI=1S/C9H8O4.C5H10N2O/c1-5-2-3-6(8(10)11)4-7(5)9(12)13;8-5-7-3-1-6-2-4-7/h2-4H,1H3,(H,10,11)(H,12,13);5-6H,1-4H2
InChIKeyNGEBNFRVKZECJL-UHFFFAOYSA-N
MW294.31 g/mol
LogP0.44
Rot. Bonds3

About 4-methylbenzene-1,3-dicarboxylic acid;piperazine-1-carbaldehyde

4-methylbenzene-1,3-dicarboxylic acid;piperazine-1-carbaldehyde (PubChem CID 174755886) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is 4-methylbenzene-1,3-dicarboxylic acid;piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-methylbenzene-1,3-dicarboxylic acid;piperazine-1-carbaldehyde
PubChem CID174755886
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Name4-methylbenzene-1,3-dicarboxylic acid;piperazine-1-carbaldehyde
SMILESCc1ccc(C(=O)O)cc1C(=O)O.O=CN1CCNCC1
InChIInChI=1S/C9H8O4.C5H10N2O/c1-5-2-3-6(8(10)11)4-7(5)9(12)13;8-5-7-3-1-6-2-4-7/h2-4H,1H3,(H,10,11)(H,12,13);5-6H,1-4H2
InChIKeyNGEBNFRVKZECJL-UHFFFAOYSA-N
XLogP0.44
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 50.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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bicyclo[3.1.1]hepta-1(7),2,4-trien-6-one;4-methylbenzene-1,3-dicarboxylic acid
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1-(benzenesulfonyl)pyrrole-2-carbaldehyde;4-methylbenzene-1,3-dicarboxylic acid
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CID 174681004
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CID 61405052

Frequently Asked Questions

What is the IUPAC name of 4-methylbenzene-1,3-dicarboxylic acid;piperazine-1-carbaldehyde?
The IUPAC name of 4-methylbenzene-1,3-dicarboxylic acid;piperazine-1-carbaldehyde (CID 174755886) is 4-methylbenzene-1,3-dicarboxylic acid;piperazine-1-carbaldehyde.
What is the SMILES notation for 4-methylbenzene-1,3-dicarboxylic acid;piperazine-1-carbaldehyde?
The canonical SMILES for 4-methylbenzene-1,3-dicarboxylic acid;piperazine-1-carbaldehyde is Cc1ccc(C(=O)O)cc1C(=O)O.O=CN1CCNCC1.
What is the InChIKey of 4-methylbenzene-1,3-dicarboxylic acid;piperazine-1-carbaldehyde?
The InChIKey is NGEBNFRVKZECJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O4.C5H10N2O/c1-5-2-3-6(8(10)11)4-7(5)9(12)13;8-5-7-3-1-6-2-4-7/h2-4H,1H3,(H,10,11)(H,12,13);5-6H,1-4H2.
What are the key properties of 4-methylbenzene-1,3-dicarboxylic acid;piperazine-1-carbaldehyde?
4-methylbenzene-1,3-dicarboxylic acid;piperazine-1-carbaldehyde has a molecular weight of 294.31 g/mol, XLogP of 0.44, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzene-1,3-dicarboxylic acid;piperazine-1-carbaldehyde is sourced from PubChem (CID 174755886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).