5-bromo-3-chloro-8,9-dihydro-7H-cyclopenta[h]isoquinoline

C12H9BrClN — CID 165176587

IUPAC5-bromo-3-chloro-8,9-dihydro-7H-cyclopenta[h]isoquinoline
SMILESClc1cc2c(Br)cc3c(c2cn1)CCC3
InChIInChI=1S/C12H9BrClN/c13-11-4-7-2-1-3-8(7)10-6-15-12(14)5-9(10)11/h4-6H,1-3H2
InChIKeyLLRMZJVPFNMELN-UHFFFAOYSA-N
MW282.57 g/mol
LogP4.14
Rot. Bonds

About 5-bromo-3-chloro-8,9-dihydro-7H-cyclopenta[h]isoquinoline

5-bromo-3-chloro-8,9-dihydro-7H-cyclopenta[h]isoquinoline (PubChem CID 165176587) has the molecular formula C12H9BrClN and a molecular weight of 282.57 g/mol. Its IUPAC name is 5-bromo-3-chloro-8,9-dihydro-7H-cyclopenta[h]isoquinoline.

Molecular Properties

Compound Name5-bromo-3-chloro-8,9-dihydro-7H-cyclopenta[h]isoquinoline
PubChem CID165176587
Molecular FormulaC12H9BrClN
Molecular Weight282.57 g/mol
Exact Mass280.96
IUPAC Name5-bromo-3-chloro-8,9-dihydro-7H-cyclopenta[h]isoquinoline
SMILESClc1cc2c(Br)cc3c(c2cn1)CCC3
InChIInChI=1S/C12H9BrClN/c13-11-4-7-2-1-3-8(7)10-6-15-12(14)5-9(10)11/h4-6H,1-3H2
InChIKeyLLRMZJVPFNMELN-UHFFFAOYSA-N
XLogP4.14
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.57
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-chloro-8,9-dihydro-7H-cyclopenta[h]isoquinoline?
The IUPAC name of 5-bromo-3-chloro-8,9-dihydro-7H-cyclopenta[h]isoquinoline (CID 165176587) is 5-bromo-3-chloro-8,9-dihydro-7H-cyclopenta[h]isoquinoline.
What is the SMILES notation for 5-bromo-3-chloro-8,9-dihydro-7H-cyclopenta[h]isoquinoline?
The canonical SMILES for 5-bromo-3-chloro-8,9-dihydro-7H-cyclopenta[h]isoquinoline is Clc1cc2c(Br)cc3c(c2cn1)CCC3.
What is the InChIKey of 5-bromo-3-chloro-8,9-dihydro-7H-cyclopenta[h]isoquinoline?
The InChIKey is LLRMZJVPFNMELN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrClN/c13-11-4-7-2-1-3-8(7)10-6-15-12(14)5-9(10)11/h4-6H,1-3H2.
What are the key properties of 5-bromo-3-chloro-8,9-dihydro-7H-cyclopenta[h]isoquinoline?
5-bromo-3-chloro-8,9-dihydro-7H-cyclopenta[h]isoquinoline has a molecular weight of 282.57 g/mol, XLogP of 4.14, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-chloro-8,9-dihydro-7H-cyclopenta[h]isoquinoline is sourced from PubChem (CID 165176587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).