5-(5-bromopent-2-en-2-yl)isoquinoline

C14H14BrN — CID 79592001

IUPAC5-(5-bromopent-2-en-2-yl)isoquinoline
SMILESCC(=CCCBr)c1cccc2cnccc12
InChIInChI=1S/C14H14BrN/c1-11(4-3-8-15)13-6-2-5-12-10-16-9-7-14(12)13/h2,4-7,9-10H,3,8H2,1H3
InChIKeySXKJFRLKVVDUBP-UHFFFAOYSA-N
MW276.18 g/mol
LogP4.42
Rot. Bonds3

About 5-(5-bromopent-2-en-2-yl)isoquinoline

5-(5-bromopent-2-en-2-yl)isoquinoline (PubChem CID 79592001) has the molecular formula C14H14BrN and a molecular weight of 276.18 g/mol. Its IUPAC name is 5-(5-bromopent-2-en-2-yl)isoquinoline.

Molecular Properties

Compound Name5-(5-bromopent-2-en-2-yl)isoquinoline
PubChem CID79592001
Molecular FormulaC14H14BrN
Molecular Weight276.18 g/mol
Exact Mass275.03
IUPAC Name5-(5-bromopent-2-en-2-yl)isoquinoline
SMILESCC(=CCCBr)c1cccc2cnccc12
InChIInChI=1S/C14H14BrN/c1-11(4-3-8-15)13-6-2-5-12-10-16-9-7-14(12)13/h2,4-7,9-10H,3,8H2,1H3
InChIKeySXKJFRLKVVDUBP-UHFFFAOYSA-N
XLogP4.42
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.18
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-isoquinolin-5-yl-2-methylsulfanylethanone
CID 62813335
N,N-diethylisoquinoline-5-carboxamide
CID 86202974
1-isoquinolin-5-yl-2-methylsulfonylethanone
CID 55119378
1-isoquinolin-5-yl-2-methoxybutan-1-one
CID 116707361
2-tert-butylsulfanyl-1-isoquinolin-5-ylethanone
CID 65133357
1-isoquinolin-5-yl-4-methylpentan-1-one
CID 62813326
(2-bromo-3-methylphenyl)-isoquinolin-5-ylmethanone
CID 107984477
ethane;isoquinolin-5-amine
CID 143675367
1-(1-bromoprop-1-en-2-yl)naphthalene
CID 158497087
2-amino-1-isoquinolin-5-yl-3-phenylpropan-1-one
CID 116552610
4-hydroxy-1-isoquinolin-5-ylbutan-1-one
CID 106677466
4-bromo-1-isoquinolin-5-ylbutane-1,2-diol
CID 171892229

Frequently Asked Questions

What is the IUPAC name of 5-(5-bromopent-2-en-2-yl)isoquinoline?
The IUPAC name of 5-(5-bromopent-2-en-2-yl)isoquinoline (CID 79592001) is 5-(5-bromopent-2-en-2-yl)isoquinoline.
What is the SMILES notation for 5-(5-bromopent-2-en-2-yl)isoquinoline?
The canonical SMILES for 5-(5-bromopent-2-en-2-yl)isoquinoline is CC(=CCCBr)c1cccc2cnccc12.
What is the InChIKey of 5-(5-bromopent-2-en-2-yl)isoquinoline?
The InChIKey is SXKJFRLKVVDUBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN/c1-11(4-3-8-15)13-6-2-5-12-10-16-9-7-14(12)13/h2,4-7,9-10H,3,8H2,1H3.
What are the key properties of 5-(5-bromopent-2-en-2-yl)isoquinoline?
5-(5-bromopent-2-en-2-yl)isoquinoline has a molecular weight of 276.18 g/mol, XLogP of 4.42, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-bromopent-2-en-2-yl)isoquinoline is sourced from PubChem (CID 79592001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).