1-(2-hydroxyethylamino)-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

C11H15NO5 — CID 172682763

IUPAC1-(2-hydroxyethylamino)-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCC1C(C(=O)O)=CC=CC1(NCCO)C(=O)O
InChIInChI=1S/C11H15NO5/c1-7-8(9(14)15)3-2-4-11(7,10(16)17)12-5-6-13/h2-4,7,12-13H,5-6H2,1H3,(H,14,15)(H,16,17)
InChIKeyJZNYDBLUNZUHCQ-UHFFFAOYSA-N
MW241.24 g/mol
LogP-0.39
Rot. Bonds5

About 1-(2-hydroxyethylamino)-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

1-(2-hydroxyethylamino)-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (PubChem CID 172682763) has the molecular formula C11H15NO5 and a molecular weight of 241.24 g/mol. Its IUPAC name is 1-(2-hydroxyethylamino)-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name1-(2-hydroxyethylamino)-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
PubChem CID172682763
Molecular FormulaC11H15NO5
Molecular Weight241.24 g/mol
Exact Mass241.10
IUPAC Name1-(2-hydroxyethylamino)-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCC1C(C(=O)O)=CC=CC1(NCCO)C(=O)O
InChIInChI=1S/C11H15NO5/c1-7-8(9(14)15)3-2-4-11(7,10(16)17)12-5-6-13/h2-4,7,12-13H,5-6H2,1H3,(H,14,15)(H,16,17)
InChIKeyJZNYDBLUNZUHCQ-UHFFFAOYSA-N
XLogP-0.39
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.24
LogP ≤ 5-0.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethylamino)-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The IUPAC name of 1-(2-hydroxyethylamino)-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (CID 172682763) is 1-(2-hydroxyethylamino)-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.
What is the SMILES notation for 1-(2-hydroxyethylamino)-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The canonical SMILES for 1-(2-hydroxyethylamino)-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is CC1C(C(=O)O)=CC=CC1(NCCO)C(=O)O.
What is the InChIKey of 1-(2-hydroxyethylamino)-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The InChIKey is JZNYDBLUNZUHCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO5/c1-7-8(9(14)15)3-2-4-11(7,10(16)17)12-5-6-13/h2-4,7,12-13H,5-6H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 1-(2-hydroxyethylamino)-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
1-(2-hydroxyethylamino)-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid has a molecular weight of 241.24 g/mol, XLogP of -0.39, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethylamino)-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is sourced from PubChem (CID 172682763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).