1-[2-(dimethylamino)ethyl]cyclohexa-3,5-diene-1,2-dicarboxylic acid

C12H17NO4 — CID 174570094

IUPAC1-[2-(dimethylamino)ethyl]cyclohexa-3,5-diene-1,2-dicarboxylic acid
SMILESCN(C)CCC1(C(=O)O)C=CC=CC1C(=O)O
InChIInChI=1S/C12H17NO4/c1-13(2)8-7-12(11(16)17)6-4-3-5-9(12)10(14)15/h3-6,9H,7-8H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyWGAYHQVEXVDEHG-UHFFFAOYSA-N
MW239.27 g/mol
LogP0.84
Rot. Bonds5

About 1-[2-(dimethylamino)ethyl]cyclohexa-3,5-diene-1,2-dicarboxylic acid

1-[2-(dimethylamino)ethyl]cyclohexa-3,5-diene-1,2-dicarboxylic acid (PubChem CID 174570094) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]cyclohexa-3,5-diene-1,2-dicarboxylic acid.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]cyclohexa-3,5-diene-1,2-dicarboxylic acid
PubChem CID174570094
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name1-[2-(dimethylamino)ethyl]cyclohexa-3,5-diene-1,2-dicarboxylic acid
SMILESCN(C)CCC1(C(=O)O)C=CC=CC1C(=O)O
InChIInChI=1S/C12H17NO4/c1-13(2)8-7-12(11(16)17)6-4-3-5-9(12)10(14)15/h3-6,9H,7-8H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyWGAYHQVEXVDEHG-UHFFFAOYSA-N
XLogP0.84
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]cyclohexa-3,5-diene-1,2-dicarboxylic acid?
The IUPAC name of 1-[2-(dimethylamino)ethyl]cyclohexa-3,5-diene-1,2-dicarboxylic acid (CID 174570094) is 1-[2-(dimethylamino)ethyl]cyclohexa-3,5-diene-1,2-dicarboxylic acid.
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]cyclohexa-3,5-diene-1,2-dicarboxylic acid?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]cyclohexa-3,5-diene-1,2-dicarboxylic acid is CN(C)CCC1(C(=O)O)C=CC=CC1C(=O)O.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]cyclohexa-3,5-diene-1,2-dicarboxylic acid?
The InChIKey is WGAYHQVEXVDEHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-13(2)8-7-12(11(16)17)6-4-3-5-9(12)10(14)15/h3-6,9H,7-8H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 1-[2-(dimethylamino)ethyl]cyclohexa-3,5-diene-1,2-dicarboxylic acid?
1-[2-(dimethylamino)ethyl]cyclohexa-3,5-diene-1,2-dicarboxylic acid has a molecular weight of 239.27 g/mol, XLogP of 0.84, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethyl]cyclohexa-3,5-diene-1,2-dicarboxylic acid is sourced from PubChem (CID 174570094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).