7-bromo-5-chloro-8-methoxy-2,3-dihydro-1H-cyclopenta[c]isoquinoline

C13H11BrClNO — CID 87535501

IUPAC7-bromo-5-chloro-8-methoxy-2,3-dihydro-1H-cyclopenta[c]isoquinoline
SMILESCOc1cc2c3c(nc(Cl)c2cc1Br)CCC3
InChIInChI=1S/C13H11BrClNO/c1-17-12-6-8-7-3-2-4-11(7)16-13(15)9(8)5-10(12)14/h5-6H,2-4H2,1H3
InChIKeySMOPXYHZYLNXTQ-UHFFFAOYSA-N
MW312.59 g/mol
LogP4.15
Rot. Bonds1

About 7-bromo-5-chloro-8-methoxy-2,3-dihydro-1H-cyclopenta[c]isoquinoline

7-bromo-5-chloro-8-methoxy-2,3-dihydro-1H-cyclopenta[c]isoquinoline (PubChem CID 87535501) has the molecular formula C13H11BrClNO and a molecular weight of 312.59 g/mol. Its IUPAC name is 7-bromo-5-chloro-8-methoxy-2,3-dihydro-1H-cyclopenta[c]isoquinoline.

Molecular Properties

Compound Name7-bromo-5-chloro-8-methoxy-2,3-dihydro-1H-cyclopenta[c]isoquinoline
PubChem CID87535501
Molecular FormulaC13H11BrClNO
Molecular Weight312.59 g/mol
Exact Mass310.97
IUPAC Name7-bromo-5-chloro-8-methoxy-2,3-dihydro-1H-cyclopenta[c]isoquinoline
SMILESCOc1cc2c3c(nc(Cl)c2cc1Br)CCC3
InChIInChI=1S/C13H11BrClNO/c1-17-12-6-8-7-3-2-4-11(7)16-13(15)9(8)5-10(12)14/h5-6H,2-4H2,1H3
InChIKeySMOPXYHZYLNXTQ-UHFFFAOYSA-N
XLogP4.15
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.59
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 7-bromo-5-chloro-8-methoxy-2,3-dihydro-1H-cyclopenta[c]isoquinoline?
The IUPAC name of 7-bromo-5-chloro-8-methoxy-2,3-dihydro-1H-cyclopenta[c]isoquinoline (CID 87535501) is 7-bromo-5-chloro-8-methoxy-2,3-dihydro-1H-cyclopenta[c]isoquinoline.
What is the SMILES notation for 7-bromo-5-chloro-8-methoxy-2,3-dihydro-1H-cyclopenta[c]isoquinoline?
The canonical SMILES for 7-bromo-5-chloro-8-methoxy-2,3-dihydro-1H-cyclopenta[c]isoquinoline is COc1cc2c3c(nc(Cl)c2cc1Br)CCC3.
What is the InChIKey of 7-bromo-5-chloro-8-methoxy-2,3-dihydro-1H-cyclopenta[c]isoquinoline?
The InChIKey is SMOPXYHZYLNXTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrClNO/c1-17-12-6-8-7-3-2-4-11(7)16-13(15)9(8)5-10(12)14/h5-6H,2-4H2,1H3.
What are the key properties of 7-bromo-5-chloro-8-methoxy-2,3-dihydro-1H-cyclopenta[c]isoquinoline?
7-bromo-5-chloro-8-methoxy-2,3-dihydro-1H-cyclopenta[c]isoquinoline has a molecular weight of 312.59 g/mol, XLogP of 4.15, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-5-chloro-8-methoxy-2,3-dihydro-1H-cyclopenta[c]isoquinoline is sourced from PubChem (CID 87535501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).