2-chloro-1,3,3a,4,7,7a-hexahydroisoindole

C8H12ClN — CID 72622968

IUPAC2-chloro-1,3,3a,4,7,7a-hexahydroisoindole
SMILESClN1CC2CC=CCC2C1
InChIInChI=1S/C8H12ClN/c9-10-5-7-3-1-2-4-8(7)6-10/h1-2,7-8H,3-6H2
InChIKeyJJZRNTGXWPGMDL-UHFFFAOYSA-N
MW157.64 g/mol
LogP2.04
Rot. Bonds

About 2-chloro-1,3,3a,4,7,7a-hexahydroisoindole

2-chloro-1,3,3a,4,7,7a-hexahydroisoindole (PubChem CID 72622968) has the molecular formula C8H12ClN and a molecular weight of 157.64 g/mol. Its IUPAC name is 2-chloro-1,3,3a,4,7,7a-hexahydroisoindole.

Molecular Properties

Compound Name2-chloro-1,3,3a,4,7,7a-hexahydroisoindole
PubChem CID72622968
Molecular FormulaC8H12ClN
Molecular Weight157.64 g/mol
Exact Mass157.07
IUPAC Name2-chloro-1,3,3a,4,7,7a-hexahydroisoindole
SMILESClN1CC2CC=CCC2C1
InChIInChI=1S/C8H12ClN/c9-10-5-7-3-1-2-4-8(7)6-10/h1-2,7-8H,3-6H2
InChIKeyJJZRNTGXWPGMDL-UHFFFAOYSA-N
XLogP2.04
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.64
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1,3,3a,4,7,7a-hexahydroisoindole?
The IUPAC name of 2-chloro-1,3,3a,4,7,7a-hexahydroisoindole (CID 72622968) is 2-chloro-1,3,3a,4,7,7a-hexahydroisoindole.
What is the SMILES notation for 2-chloro-1,3,3a,4,7,7a-hexahydroisoindole?
The canonical SMILES for 2-chloro-1,3,3a,4,7,7a-hexahydroisoindole is ClN1CC2CC=CCC2C1.
What is the InChIKey of 2-chloro-1,3,3a,4,7,7a-hexahydroisoindole?
The InChIKey is JJZRNTGXWPGMDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClN/c9-10-5-7-3-1-2-4-8(7)6-10/h1-2,7-8H,3-6H2.
What are the key properties of 2-chloro-1,3,3a,4,7,7a-hexahydroisoindole?
2-chloro-1,3,3a,4,7,7a-hexahydroisoindole has a molecular weight of 157.64 g/mol, XLogP of 2.04, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1,3,3a,4,7,7a-hexahydroisoindole is sourced from PubChem (CID 72622968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).