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

C9H13NO2 — CID 155067240

IUPAC4-(dimethylamino)cyclohexa-2,4-diene-1-carboxylic acid
SMILESCN(C)C1=CCC(C(=O)O)C=C1
InChIInChI=1S/C9H13NO2/c1-10(2)8-5-3-7(4-6-8)9(11)12/h3,5-7H,4H2,1-2H3,(H,11,12)
InChIKeyOSVNSIOWENDQIY-UHFFFAOYSA-N
MW167.21 g/mol
LogP1.09
Rot. Bonds2

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

4-(dimethylamino)cyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 155067240) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is 4-(dimethylamino)cyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name4-(dimethylamino)cyclohexa-2,4-diene-1-carboxylic acid
PubChem CID155067240
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name4-(dimethylamino)cyclohexa-2,4-diene-1-carboxylic acid
SMILESCN(C)C1=CCC(C(=O)O)C=C1
InChIInChI=1S/C9H13NO2/c1-10(2)8-5-3-7(4-6-8)9(11)12/h3,5-7H,4H2,1-2H3,(H,11,12)
InChIKeyOSVNSIOWENDQIY-UHFFFAOYSA-N
XLogP1.09
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 ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)cyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 4-(dimethylamino)cyclohexa-2,4-diene-1-carboxylic acid (CID 155067240) is 4-(dimethylamino)cyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 4-(dimethylamino)cyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 4-(dimethylamino)cyclohexa-2,4-diene-1-carboxylic acid is CN(C)C1=CCC(C(=O)O)C=C1.
What is the InChIKey of 4-(dimethylamino)cyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is OSVNSIOWENDQIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c1-10(2)8-5-3-7(4-6-8)9(11)12/h3,5-7H,4H2,1-2H3,(H,11,12).
What are the key properties of 4-(dimethylamino)cyclohexa-2,4-diene-1-carboxylic acid?
4-(dimethylamino)cyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 167.21 g/mol, XLogP of 1.09, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)cyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 155067240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).