6-amino-3,6-dichlorocyclohexa-2,4-diene-1-carboxylic acid

C7H7Cl2NO2 — CID 21430051

IUPAC6-amino-3,6-dichlorocyclohexa-2,4-diene-1-carboxylic acid
SMILESNC1(Cl)C=CC(Cl)=CC1C(=O)O
InChIInChI=1S/C7H7Cl2NO2/c8-4-1-2-7(9,10)5(3-4)6(11)12/h1-3,5H,10H2,(H,11,12)
InChIKeyQHDXTGGMGAPOGJ-UHFFFAOYSA-N
MW208.04 g/mol
LogP1.27
Rot. Bonds1

About 6-amino-3,6-dichlorocyclohexa-2,4-diene-1-carboxylic acid

6-amino-3,6-dichlorocyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 21430051) has the molecular formula C7H7Cl2NO2 and a molecular weight of 208.04 g/mol. Its IUPAC name is 6-amino-3,6-dichlorocyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name6-amino-3,6-dichlorocyclohexa-2,4-diene-1-carboxylic acid
PubChem CID21430051
Molecular FormulaC7H7Cl2NO2
Molecular Weight208.04 g/mol
Exact Mass206.99
IUPAC Name6-amino-3,6-dichlorocyclohexa-2,4-diene-1-carboxylic acid
SMILESNC1(Cl)C=CC(Cl)=CC1C(=O)O
InChIInChI=1S/C7H7Cl2NO2/c8-4-1-2-7(9,10)5(3-4)6(11)12/h1-3,5H,10H2,(H,11,12)
InChIKeyQHDXTGGMGAPOGJ-UHFFFAOYSA-N
XLogP1.27
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.04
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-amino-3,6-dichlorocyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 6-amino-3,6-dichlorocyclohexa-2,4-diene-1-carboxylic acid (CID 21430051) is 6-amino-3,6-dichlorocyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 6-amino-3,6-dichlorocyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 6-amino-3,6-dichlorocyclohexa-2,4-diene-1-carboxylic acid is NC1(Cl)C=CC(Cl)=CC1C(=O)O.
What is the InChIKey of 6-amino-3,6-dichlorocyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is QHDXTGGMGAPOGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7Cl2NO2/c8-4-1-2-7(9,10)5(3-4)6(11)12/h1-3,5H,10H2,(H,11,12).
What are the key properties of 6-amino-3,6-dichlorocyclohexa-2,4-diene-1-carboxylic acid?
6-amino-3,6-dichlorocyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 208.04 g/mol, XLogP of 1.27, 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-dichlorocyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 21430051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).