1-bromo-3-prop-2-enylisoquinoline

C12H10BrN — CID 174880454

IUPAC1-bromo-3-prop-2-enylisoquinoline
SMILESC=CCc1cc2ccccc2c(Br)n1
InChIInChI=1S/C12H10BrN/c1-2-5-10-8-9-6-3-4-7-11(9)12(13)14-10/h2-4,6-8H,1,5H2
InChIKeyRPFMYUVLJFHTDV-UHFFFAOYSA-N
MW248.12 g/mol
LogP3.73
Rot. Bonds2

About 1-bromo-3-prop-2-enylisoquinoline

1-bromo-3-prop-2-enylisoquinoline (PubChem CID 174880454) has the molecular formula C12H10BrN and a molecular weight of 248.12 g/mol. Its IUPAC name is 1-bromo-3-prop-2-enylisoquinoline.

Molecular Properties

Compound Name1-bromo-3-prop-2-enylisoquinoline
PubChem CID174880454
Molecular FormulaC12H10BrN
Molecular Weight248.12 g/mol
Exact Mass247.00
IUPAC Name1-bromo-3-prop-2-enylisoquinoline
SMILESC=CCc1cc2ccccc2c(Br)n1
InChIInChI=1S/C12H10BrN/c1-2-5-10-8-9-6-3-4-7-11(9)12(13)14-10/h2-4,6-8H,1,5H2
InChIKeyRPFMYUVLJFHTDV-UHFFFAOYSA-N
XLogP3.73
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.12
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-prop-2-enylbenzo[h]quinoline
CID 174716808
3-prop-2-enylphenanthrene
CID 141440932
3-but-3-enyl-1-(4-methylphenyl)isoquinoline
CID 175496086
2-prop-2-enylpyridine
CID 3015241
1-prop-2-enyltetracene
CID 162689403
formaldehyde;1-prop-2-enylnaphthalene
CID 69326534
3-bromo-1-ethenylnaphthalene
CID 59266401
formic acid;3-prop-2-enylnaphthalene-1,2-diol
CID 174619626
sodium 2-prop-2-enylnaphthalene-1-carboxylate
CID 67763509
3-(methylaminomethyl)-N,N-bis(prop-2-enyl)isoquinolin-1-amine
CID 62285737
2-phenyl-3-prop-2-enylnaphthalen-1-amine
CID 174881898
1-prop-2-enylanthracen-2-ol
CID 175294805

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-prop-2-enylisoquinoline?
The IUPAC name of 1-bromo-3-prop-2-enylisoquinoline (CID 174880454) is 1-bromo-3-prop-2-enylisoquinoline.
What is the SMILES notation for 1-bromo-3-prop-2-enylisoquinoline?
The canonical SMILES for 1-bromo-3-prop-2-enylisoquinoline is C=CCc1cc2ccccc2c(Br)n1.
What is the InChIKey of 1-bromo-3-prop-2-enylisoquinoline?
The InChIKey is RPFMYUVLJFHTDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrN/c1-2-5-10-8-9-6-3-4-7-11(9)12(13)14-10/h2-4,6-8H,1,5H2.
What are the key properties of 1-bromo-3-prop-2-enylisoquinoline?
1-bromo-3-prop-2-enylisoquinoline has a molecular weight of 248.12 g/mol, XLogP of 3.73, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-prop-2-enylisoquinoline is sourced from PubChem (CID 174880454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).