1-(4-bromophenyl)-5-(chloromethyl)isoquinoline

C16H11BrClN — CID 12851833

IUPAC1-(4-bromophenyl)-5-(chloromethyl)isoquinoline
SMILESClCc1cccc2c(-c3ccc(Br)cc3)nccc12
InChIInChI=1S/C16H11BrClN/c17-13-6-4-11(5-7-13)16-15-3-1-2-12(10-18)14(15)8-9-19-16/h1-9H,10H2
InChIKeySYPXNPUJHGCEFB-UHFFFAOYSA-N
MW332.63 g/mol
LogP5.40
Rot. Bonds2

About 1-(4-bromophenyl)-5-(chloromethyl)isoquinoline

1-(4-bromophenyl)-5-(chloromethyl)isoquinoline (PubChem CID 12851833) has the molecular formula C16H11BrClN and a molecular weight of 332.63 g/mol. Its IUPAC name is 1-(4-bromophenyl)-5-(chloromethyl)isoquinoline.

Molecular Properties

Compound Name1-(4-bromophenyl)-5-(chloromethyl)isoquinoline
PubChem CID12851833
Molecular FormulaC16H11BrClN
Molecular Weight332.63 g/mol
Exact Mass330.98
IUPAC Name1-(4-bromophenyl)-5-(chloromethyl)isoquinoline
SMILESClCc1cccc2c(-c3ccc(Br)cc3)nccc12
InChIInChI=1S/C16H11BrClN/c17-13-6-4-11(5-7-13)16-15-3-1-2-12(10-18)14(15)8-9-19-16/h1-9H,10H2
InChIKeySYPXNPUJHGCEFB-UHFFFAOYSA-N
XLogP5.40
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.63
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-5-(chloromethyl)isoquinoline?
The IUPAC name of 1-(4-bromophenyl)-5-(chloromethyl)isoquinoline (CID 12851833) is 1-(4-bromophenyl)-5-(chloromethyl)isoquinoline.
What is the SMILES notation for 1-(4-bromophenyl)-5-(chloromethyl)isoquinoline?
The canonical SMILES for 1-(4-bromophenyl)-5-(chloromethyl)isoquinoline is ClCc1cccc2c(-c3ccc(Br)cc3)nccc12.
What is the InChIKey of 1-(4-bromophenyl)-5-(chloromethyl)isoquinoline?
The InChIKey is SYPXNPUJHGCEFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrClN/c17-13-6-4-11(5-7-13)16-15-3-1-2-12(10-18)14(15)8-9-19-16/h1-9H,10H2.
What are the key properties of 1-(4-bromophenyl)-5-(chloromethyl)isoquinoline?
1-(4-bromophenyl)-5-(chloromethyl)isoquinoline has a molecular weight of 332.63 g/mol, XLogP of 5.40, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-5-(chloromethyl)isoquinoline is sourced from PubChem (CID 12851833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).