6-amino-3,6-dimethylcyclohexa-1,3-diene-1-carboxylic acid

C9H13NO2 — CID 163928155

IUPAC6-amino-3,6-dimethylcyclohexa-1,3-diene-1-carboxylic acid
SMILESCC1=CCC(C)(N)C(C(=O)O)=C1
InChIInChI=1S/C9H13NO2/c1-6-3-4-9(2,10)7(5-6)8(11)12/h3,5H,4,10H2,1-2H3,(H,11,12)
InChIKeyRGHXMOCXJXQNQY-UHFFFAOYSA-N
MW167.21 g/mol
LogP1.06
Rot. Bonds1

About 6-amino-3,6-dimethylcyclohexa-1,3-diene-1-carboxylic acid

6-amino-3,6-dimethylcyclohexa-1,3-diene-1-carboxylic acid (PubChem CID 163928155) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is 6-amino-3,6-dimethylcyclohexa-1,3-diene-1-carboxylic acid.

Molecular Properties

Compound Name6-amino-3,6-dimethylcyclohexa-1,3-diene-1-carboxylic acid
PubChem CID163928155
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name6-amino-3,6-dimethylcyclohexa-1,3-diene-1-carboxylic acid
SMILESCC1=CCC(C)(N)C(C(=O)O)=C1
InChIInChI=1S/C9H13NO2/c1-6-3-4-9(2,10)7(5-6)8(11)12/h3,5H,4,10H2,1-2H3,(H,11,12)
InChIKeyRGHXMOCXJXQNQY-UHFFFAOYSA-N
XLogP1.06
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 ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-methylcyclohepta-2,4,7-triene-1,2-dicarboxylic acid
CID 123625122
1-hydroxy-4-methylcyclohexa-2,4-diene-1,2-dicarbaldehyde
CID 150206567
6,6-ditert-butyl-3-methylcyclohexa-1,3-dien-1-ol
CID 154169989
bis(1-hydroxy-4-methylcyclohexa-2,4-dien-1-yl)methanone
CID 175474190
6-fluoro-1,3,6-trimethylcyclohexa-1,3-diene
CID 143519479
5-methylcyclohepta-1,3,5-triene-1,3-dicarboxylic acid
CID 143586482
4-methyl-1-piperazin-1-ylcyclohexa-2,4-diene-1-carboxylic acid
CID 70627695
7-oxabicyclo[2.2.1]hepta-2,4-diene-1,2-dicarboxylic acid
CID 121378641
2-methylcyclohexa-1,4-diene-1-carboxylic acid
CID 55298937
4-methyl-1-propan-2-ylcyclohexa-2,4-dien-1-amine
CID 141009789
1-hydroxy-4-methylbicyclo[2.2.2]oct-2-ene-2-carboxylic acid
CID 10773768
(1,4-dimethylcyclohexa-2,4-dien-1-yl)-oxidoazanium
CID 141041567

Frequently Asked Questions

What is the IUPAC name of 6-amino-3,6-dimethylcyclohexa-1,3-diene-1-carboxylic acid?
The IUPAC name of 6-amino-3,6-dimethylcyclohexa-1,3-diene-1-carboxylic acid (CID 163928155) is 6-amino-3,6-dimethylcyclohexa-1,3-diene-1-carboxylic acid.
What is the SMILES notation for 6-amino-3,6-dimethylcyclohexa-1,3-diene-1-carboxylic acid?
The canonical SMILES for 6-amino-3,6-dimethylcyclohexa-1,3-diene-1-carboxylic acid is CC1=CCC(C)(N)C(C(=O)O)=C1.
What is the InChIKey of 6-amino-3,6-dimethylcyclohexa-1,3-diene-1-carboxylic acid?
The InChIKey is RGHXMOCXJXQNQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c1-6-3-4-9(2,10)7(5-6)8(11)12/h3,5H,4,10H2,1-2H3,(H,11,12).
What are the key properties of 6-amino-3,6-dimethylcyclohexa-1,3-diene-1-carboxylic acid?
6-amino-3,6-dimethylcyclohexa-1,3-diene-1-carboxylic acid has a molecular weight of 167.21 g/mol, XLogP of 1.06, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3,6-dimethylcyclohexa-1,3-diene-1-carboxylic acid is sourced from PubChem (CID 163928155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).