4-(3,6-dioxopiperidin-2-yl)benzoic acid;ethane

C14H17NO4 — CID 142042917

IUPAC4-(3,6-dioxopiperidin-2-yl)benzoic acid;ethane
SMILESCC.O=C1CCC(=O)C(c2ccc(C(=O)O)cc2)N1
InChIInChI=1S/C12H11NO4.C2H6/c14-9-5-6-10(15)13-11(9)7-1-3-8(4-2-7)12(16)17;1-2/h1-4,11H,5-6H2,(H,13,15)(H,16,17);1-2H3
InChIKeyGANOIPRETJIZGV-UHFFFAOYSA-N
MW263.29 g/mol
LogP1.93
Rot. Bonds2

About 4-(3,6-dioxopiperidin-2-yl)benzoic acid;ethane

4-(3,6-dioxopiperidin-2-yl)benzoic acid;ethane (PubChem CID 142042917) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is 4-(3,6-dioxopiperidin-2-yl)benzoic acid;ethane.

Molecular Properties

Compound Name4-(3,6-dioxopiperidin-2-yl)benzoic acid;ethane
PubChem CID142042917
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name4-(3,6-dioxopiperidin-2-yl)benzoic acid;ethane
SMILESCC.O=C1CCC(=O)C(c2ccc(C(=O)O)cc2)N1
InChIInChI=1S/C12H11NO4.C2H6/c14-9-5-6-10(15)13-11(9)7-1-3-8(4-2-7)12(16)17;1-2/h1-4,11H,5-6H2,(H,13,15)(H,16,17);1-2H3
InChIKeyGANOIPRETJIZGV-UHFFFAOYSA-N
XLogP1.93
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(5-oxopyrrolidin-2-yl)benzoic acid
CID 126804612
4-(3-oxopiperidin-2-yl)benzoic acid
CID 105473642
4-[(2S,5S)-5-methyl-3-oxopiperazin-2-yl]benzoic acid
CID 125457971
4-fluorobenzoic acid;pyrrolidine-2,5-dione
CID 174629603
methyl 4-[(2R)-5-oxopyrrolidin-2-yl]benzoate
CID 164666440
1,4-dimethylcyclohexane;terephthalic acid
CID 66647934
piperidine-2,6-dione;terephthalic acid
CID 175551012
4-(4-methylcyclohexyl)benzoic acid
CID 56632428
4-(5-oxopyrrolidin-3-yl)benzoic acid
CID 82609571
4-[(4S)-2-oxoimidazolidin-4-yl]benzoic acid
CID 131480890
4-(3,5-dioxopyrazolidin-4-yl)benzoic acid
CID 82392822
6-(3-chlorophenyl)piperidine-2,5-dione
CID 22106591

Frequently Asked Questions

What is the IUPAC name of 4-(3,6-dioxopiperidin-2-yl)benzoic acid;ethane?
The IUPAC name of 4-(3,6-dioxopiperidin-2-yl)benzoic acid;ethane (CID 142042917) is 4-(3,6-dioxopiperidin-2-yl)benzoic acid;ethane.
What is the SMILES notation for 4-(3,6-dioxopiperidin-2-yl)benzoic acid;ethane?
The canonical SMILES for 4-(3,6-dioxopiperidin-2-yl)benzoic acid;ethane is CC.O=C1CCC(=O)C(c2ccc(C(=O)O)cc2)N1.
What is the InChIKey of 4-(3,6-dioxopiperidin-2-yl)benzoic acid;ethane?
The InChIKey is GANOIPRETJIZGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO4.C2H6/c14-9-5-6-10(15)13-11(9)7-1-3-8(4-2-7)12(16)17;1-2/h1-4,11H,5-6H2,(H,13,15)(H,16,17);1-2H3.
What are the key properties of 4-(3,6-dioxopiperidin-2-yl)benzoic acid;ethane?
4-(3,6-dioxopiperidin-2-yl)benzoic acid;ethane has a molecular weight of 263.29 g/mol, XLogP of 1.93, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,6-dioxopiperidin-2-yl)benzoic acid;ethane is sourced from PubChem (CID 142042917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).