1-methyl-2-(methylamino)cyclohexa-3,5-diene-1,3-dicarboxylic acid

C10H13NO4 — CID 150559185

IUPAC1-methyl-2-(methylamino)cyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCNC1C(C(=O)O)=CC=CC1(C)C(=O)O
InChIInChI=1S/C10H13NO4/c1-10(9(14)15)5-3-4-6(8(12)13)7(10)11-2/h3-5,7,11H,1-2H3,(H,12,13)(H,14,15)
InChIKeyIJMBDGJXHZEGJJ-UHFFFAOYSA-N
MW211.22 g/mol
LogP0.25
Rot. Bonds3

About 1-methyl-2-(methylamino)cyclohexa-3,5-diene-1,3-dicarboxylic acid

1-methyl-2-(methylamino)cyclohexa-3,5-diene-1,3-dicarboxylic acid (PubChem CID 150559185) has the molecular formula C10H13NO4 and a molecular weight of 211.22 g/mol. Its IUPAC name is 1-methyl-2-(methylamino)cyclohexa-3,5-diene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name1-methyl-2-(methylamino)cyclohexa-3,5-diene-1,3-dicarboxylic acid
PubChem CID150559185
Molecular FormulaC10H13NO4
Molecular Weight211.22 g/mol
Exact Mass211.08
IUPAC Name1-methyl-2-(methylamino)cyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCNC1C(C(=O)O)=CC=CC1(C)C(=O)O
InChIInChI=1S/C10H13NO4/c1-10(9(14)15)5-3-4-6(8(12)13)7(10)11-2/h3-5,7,11H,1-2H3,(H,12,13)(H,14,15)
InChIKeyIJMBDGJXHZEGJJ-UHFFFAOYSA-N
XLogP0.25
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 50.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-(methylamino)cyclohexa-3,5-diene-1,3-dicarboxylic acid?
The IUPAC name of 1-methyl-2-(methylamino)cyclohexa-3,5-diene-1,3-dicarboxylic acid (CID 150559185) is 1-methyl-2-(methylamino)cyclohexa-3,5-diene-1,3-dicarboxylic acid.
What is the SMILES notation for 1-methyl-2-(methylamino)cyclohexa-3,5-diene-1,3-dicarboxylic acid?
The canonical SMILES for 1-methyl-2-(methylamino)cyclohexa-3,5-diene-1,3-dicarboxylic acid is CNC1C(C(=O)O)=CC=CC1(C)C(=O)O.
What is the InChIKey of 1-methyl-2-(methylamino)cyclohexa-3,5-diene-1,3-dicarboxylic acid?
The InChIKey is IJMBDGJXHZEGJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4/c1-10(9(14)15)5-3-4-6(8(12)13)7(10)11-2/h3-5,7,11H,1-2H3,(H,12,13)(H,14,15).
What are the key properties of 1-methyl-2-(methylamino)cyclohexa-3,5-diene-1,3-dicarboxylic acid?
1-methyl-2-(methylamino)cyclohexa-3,5-diene-1,3-dicarboxylic acid has a molecular weight of 211.22 g/mol, XLogP of 0.25, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-(methylamino)cyclohexa-3,5-diene-1,3-dicarboxylic acid is sourced from PubChem (CID 150559185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).