3-amino-4-chloro-2-ethynyl-1,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid

C11H12ClNO2 — CID 150674982

IUPAC3-amino-4-chloro-2-ethynyl-1,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid
SMILESC#CC1=C(N)C(Cl)=CC(C)C1(C)C(=O)O
InChIInChI=1S/C11H12ClNO2/c1-4-7-9(13)8(12)5-6(2)11(7,3)10(14)15/h1,5-6H,13H2,2-3H3,(H,14,15)
InChIKeyJGRHOMDKQWOXKI-UHFFFAOYSA-N
MW225.67 g/mol
LogP1.70
Rot. Bonds1

About 3-amino-4-chloro-2-ethynyl-1,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid

3-amino-4-chloro-2-ethynyl-1,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 150674982) has the molecular formula C11H12ClNO2 and a molecular weight of 225.67 g/mol. Its IUPAC name is 3-amino-4-chloro-2-ethynyl-1,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name3-amino-4-chloro-2-ethynyl-1,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid
PubChem CID150674982
Molecular FormulaC11H12ClNO2
Molecular Weight225.67 g/mol
Exact Mass225.06
IUPAC Name3-amino-4-chloro-2-ethynyl-1,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid
SMILESC#CC1=C(N)C(Cl)=CC(C)C1(C)C(=O)O
InChIInChI=1S/C11H12ClNO2/c1-4-7-9(13)8(12)5-6(2)11(7,3)10(14)15/h1,5-6H,13H2,2-3H3,(H,14,15)
InChIKeyJGRHOMDKQWOXKI-UHFFFAOYSA-N
XLogP1.70
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.67
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-chloro-2-ethynyl-1,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 3-amino-4-chloro-2-ethynyl-1,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid (CID 150674982) is 3-amino-4-chloro-2-ethynyl-1,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 3-amino-4-chloro-2-ethynyl-1,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 3-amino-4-chloro-2-ethynyl-1,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid is C#CC1=C(N)C(Cl)=CC(C)C1(C)C(=O)O.
What is the InChIKey of 3-amino-4-chloro-2-ethynyl-1,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is JGRHOMDKQWOXKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO2/c1-4-7-9(13)8(12)5-6(2)11(7,3)10(14)15/h1,5-6H,13H2,2-3H3,(H,14,15).
What are the key properties of 3-amino-4-chloro-2-ethynyl-1,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid?
3-amino-4-chloro-2-ethynyl-1,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 225.67 g/mol, XLogP of 1.70, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-chloro-2-ethynyl-1,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 150674982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).