6-amino-2-chlorocyclohexa-1,5-diene-1-carboxylic acid

C7H8ClNO2 — CID 89094136

IUPAC6-amino-2-chlorocyclohexa-1,5-diene-1-carboxylic acid
SMILESNC1=CCCC(Cl)=C1C(=O)O
InChIInChI=1S/C7H8ClNO2/c8-4-2-1-3-5(9)6(4)7(10)11/h3H,1-2,9H2,(H,10,11)
InChIKeyGVEJIEIWSJDSLY-UHFFFAOYSA-N
MW173.60 g/mol
LogP1.20
Rot. Bonds1

About 6-amino-2-chlorocyclohexa-1,5-diene-1-carboxylic acid

6-amino-2-chlorocyclohexa-1,5-diene-1-carboxylic acid (PubChem CID 89094136) has the molecular formula C7H8ClNO2 and a molecular weight of 173.60 g/mol. Its IUPAC name is 6-amino-2-chlorocyclohexa-1,5-diene-1-carboxylic acid.

Molecular Properties

Compound Name6-amino-2-chlorocyclohexa-1,5-diene-1-carboxylic acid
PubChem CID89094136
Molecular FormulaC7H8ClNO2
Molecular Weight173.60 g/mol
Exact Mass173.02
IUPAC Name6-amino-2-chlorocyclohexa-1,5-diene-1-carboxylic acid
SMILESNC1=CCCC(Cl)=C1C(=O)O
InChIInChI=1S/C7H8ClNO2/c8-4-2-1-3-5(9)6(4)7(10)11/h3H,1-2,9H2,(H,10,11)
InChIKeyGVEJIEIWSJDSLY-UHFFFAOYSA-N
XLogP1.20
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.60
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-amino-2-chlorocyclohexa-1,5-diene-1-carboxylic acid?
The IUPAC name of 6-amino-2-chlorocyclohexa-1,5-diene-1-carboxylic acid (CID 89094136) is 6-amino-2-chlorocyclohexa-1,5-diene-1-carboxylic acid.
What is the SMILES notation for 6-amino-2-chlorocyclohexa-1,5-diene-1-carboxylic acid?
The canonical SMILES for 6-amino-2-chlorocyclohexa-1,5-diene-1-carboxylic acid is NC1=CCCC(Cl)=C1C(=O)O.
What is the InChIKey of 6-amino-2-chlorocyclohexa-1,5-diene-1-carboxylic acid?
The InChIKey is GVEJIEIWSJDSLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClNO2/c8-4-2-1-3-5(9)6(4)7(10)11/h3H,1-2,9H2,(H,10,11).
What are the key properties of 6-amino-2-chlorocyclohexa-1,5-diene-1-carboxylic acid?
6-amino-2-chlorocyclohexa-1,5-diene-1-carboxylic acid has a molecular weight of 173.60 g/mol, XLogP of 1.20, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-chlorocyclohexa-1,5-diene-1-carboxylic acid is sourced from PubChem (CID 89094136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).