6-methyl-6-(2-methylpropylamino)cyclohexa-2,4-diene-1-carboxylic acid

C12H19NO2 — CID 22563547

IUPAC6-methyl-6-(2-methylpropylamino)cyclohexa-2,4-diene-1-carboxylic acid
SMILESCC(C)CNC1(C)C=CC=CC1C(=O)O
InChIInChI=1S/C12H19NO2/c1-9(2)8-13-12(3)7-5-4-6-10(12)11(14)15/h4-7,9-10,13H,8H2,1-3H3,(H,14,15)
InChIKeyUBDHQYNLRQQLED-UHFFFAOYSA-N
MW209.29 g/mol
LogP1.82
Rot. Bonds4

About 6-methyl-6-(2-methylpropylamino)cyclohexa-2,4-diene-1-carboxylic acid

6-methyl-6-(2-methylpropylamino)cyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 22563547) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is 6-methyl-6-(2-methylpropylamino)cyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name6-methyl-6-(2-methylpropylamino)cyclohexa-2,4-diene-1-carboxylic acid
PubChem CID22563547
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Name6-methyl-6-(2-methylpropylamino)cyclohexa-2,4-diene-1-carboxylic acid
SMILESCC(C)CNC1(C)C=CC=CC1C(=O)O
InChIInChI=1S/C12H19NO2/c1-9(2)8-13-12(3)7-5-4-6-10(12)11(14)15/h4-7,9-10,13H,8H2,1-3H3,(H,14,15)
InChIKeyUBDHQYNLRQQLED-UHFFFAOYSA-N
XLogP1.82
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-6-(2-methylpropylamino)cyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 6-methyl-6-(2-methylpropylamino)cyclohexa-2,4-diene-1-carboxylic acid (CID 22563547) is 6-methyl-6-(2-methylpropylamino)cyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 6-methyl-6-(2-methylpropylamino)cyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 6-methyl-6-(2-methylpropylamino)cyclohexa-2,4-diene-1-carboxylic acid is CC(C)CNC1(C)C=CC=CC1C(=O)O.
What is the InChIKey of 6-methyl-6-(2-methylpropylamino)cyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is UBDHQYNLRQQLED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2/c1-9(2)8-13-12(3)7-5-4-6-10(12)11(14)15/h4-7,9-10,13H,8H2,1-3H3,(H,14,15).
What are the key properties of 6-methyl-6-(2-methylpropylamino)cyclohexa-2,4-diene-1-carboxylic acid?
6-methyl-6-(2-methylpropylamino)cyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 209.29 g/mol, XLogP of 1.82, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-6-(2-methylpropylamino)cyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 22563547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).