1-(dimethylamino)cyclohexa-2,4-diene-1-carboxylic acid

C9H13NO2 — CID 118481926

IUPAC1-(dimethylamino)cyclohexa-2,4-diene-1-carboxylic acid
SMILESCN(C)C1(C(=O)O)C=CC=CC1
InChIInChI=1S/C9H13NO2/c1-10(2)9(8(11)12)6-4-3-5-7-9/h3-6H,7H2,1-2H3,(H,11,12)
InChIKeyOZVDAWVYHLHYSA-UHFFFAOYSA-N
MW167.21 g/mol
LogP0.89
Rot. Bonds2

About 1-(dimethylamino)cyclohexa-2,4-diene-1-carboxylic acid

1-(dimethylamino)cyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 118481926) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is 1-(dimethylamino)cyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name1-(dimethylamino)cyclohexa-2,4-diene-1-carboxylic acid
PubChem CID118481926
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name1-(dimethylamino)cyclohexa-2,4-diene-1-carboxylic acid
SMILESCN(C)C1(C(=O)O)C=CC=CC1
InChIInChI=1S/C9H13NO2/c1-10(2)9(8(11)12)6-4-3-5-7-9/h3-6H,7H2,1-2H3,(H,11,12)
InChIKeyOZVDAWVYHLHYSA-UHFFFAOYSA-N
XLogP0.89
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(dimethylamino)cyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 1-(dimethylamino)cyclohexa-2,4-diene-1-carboxylic acid (CID 118481926) is 1-(dimethylamino)cyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 1-(dimethylamino)cyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 1-(dimethylamino)cyclohexa-2,4-diene-1-carboxylic acid is CN(C)C1(C(=O)O)C=CC=CC1.
What is the InChIKey of 1-(dimethylamino)cyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is OZVDAWVYHLHYSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c1-10(2)9(8(11)12)6-4-3-5-7-9/h3-6H,7H2,1-2H3,(H,11,12).
What are the key properties of 1-(dimethylamino)cyclohexa-2,4-diene-1-carboxylic acid?
1-(dimethylamino)cyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 167.21 g/mol, XLogP of 0.89, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dimethylamino)cyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 118481926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).