7-chloro-1,3,4,5-tetrahydroisoindole-2-carboxylic acid

C9H10ClNO2 — CID 70296799

IUPAC7-chloro-1,3,4,5-tetrahydroisoindole-2-carboxylic acid
SMILESO=C(O)N1CC2=C(C1)C(Cl)=CCC2
InChIInChI=1S/C9H10ClNO2/c10-8-3-1-2-6-4-11(9(12)13)5-7(6)8/h3H,1-2,4-5H2,(H,12,13)
InChIKeySIKJZAFKJSFAJL-UHFFFAOYSA-N
MW199.64 g/mol
LogP2.19
Rot. Bonds

About 7-chloro-1,3,4,5-tetrahydroisoindole-2-carboxylic acid

7-chloro-1,3,4,5-tetrahydroisoindole-2-carboxylic acid (PubChem CID 70296799) has the molecular formula C9H10ClNO2 and a molecular weight of 199.64 g/mol. Its IUPAC name is 7-chloro-1,3,4,5-tetrahydroisoindole-2-carboxylic acid.

Molecular Properties

Compound Name7-chloro-1,3,4,5-tetrahydroisoindole-2-carboxylic acid
PubChem CID70296799
Molecular FormulaC9H10ClNO2
Molecular Weight199.64 g/mol
Exact Mass199.04
IUPAC Name7-chloro-1,3,4,5-tetrahydroisoindole-2-carboxylic acid
SMILESO=C(O)N1CC2=C(C1)C(Cl)=CCC2
InChIInChI=1S/C9H10ClNO2/c10-8-3-1-2-6-4-11(9(12)13)5-7(6)8/h3H,1-2,4-5H2,(H,12,13)
InChIKeySIKJZAFKJSFAJL-UHFFFAOYSA-N
XLogP2.19
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.64
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-1,3,4,5-tetrahydroisoindole-2-carboxylic acid?
The IUPAC name of 7-chloro-1,3,4,5-tetrahydroisoindole-2-carboxylic acid (CID 70296799) is 7-chloro-1,3,4,5-tetrahydroisoindole-2-carboxylic acid.
What is the SMILES notation for 7-chloro-1,3,4,5-tetrahydroisoindole-2-carboxylic acid?
The canonical SMILES for 7-chloro-1,3,4,5-tetrahydroisoindole-2-carboxylic acid is O=C(O)N1CC2=C(C1)C(Cl)=CCC2.
What is the InChIKey of 7-chloro-1,3,4,5-tetrahydroisoindole-2-carboxylic acid?
The InChIKey is SIKJZAFKJSFAJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClNO2/c10-8-3-1-2-6-4-11(9(12)13)5-7(6)8/h3H,1-2,4-5H2,(H,12,13).
What are the key properties of 7-chloro-1,3,4,5-tetrahydroisoindole-2-carboxylic acid?
7-chloro-1,3,4,5-tetrahydroisoindole-2-carboxylic acid has a molecular weight of 199.64 g/mol, XLogP of 2.19, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-1,3,4,5-tetrahydroisoindole-2-carboxylic acid is sourced from PubChem (CID 70296799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).