1-amino-2,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid

C9H13NO2 — CID 18519343

IUPAC1-amino-2,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCC1=CC=CC(C)C1(N)C(=O)O
InChIInChI=1S/C9H13NO2/c1-6-4-3-5-7(2)9(6,10)8(11)12/h3-6H,10H2,1-2H3,(H,11,12)
InChIKeyADAHOKAEEAUOLW-UHFFFAOYSA-N
MW167.21 g/mol
LogP0.92
Rot. Bonds1

About 1-amino-2,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid

1-amino-2,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 18519343) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is 1-amino-2,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name1-amino-2,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid
PubChem CID18519343
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name1-amino-2,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCC1=CC=CC(C)C1(N)C(=O)O
InChIInChI=1S/C9H13NO2/c1-6-4-3-5-7(2)9(6,10)8(11)12/h3-6H,10H2,1-2H3,(H,11,12)
InChIKeyADAHOKAEEAUOLW-UHFFFAOYSA-N
XLogP0.92
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-amino-2,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 1-amino-2,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid (CID 18519343) is 1-amino-2,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 1-amino-2,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 1-amino-2,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid is CC1=CC=CC(C)C1(N)C(=O)O.
What is the InChIKey of 1-amino-2,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is ADAHOKAEEAUOLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c1-6-4-3-5-7(2)9(6,10)8(11)12/h3-6H,10H2,1-2H3,(H,11,12).
What are the key properties of 1-amino-2,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid?
1-amino-2,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 167.21 g/mol, XLogP of 0.92, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 18519343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).