5-bromo-1-prop-2-enyl-1,2,3,4-tetrahydroisoquinoline

C12H14BrN — CID 4520624

IUPAC5-bromo-1-prop-2-enyl-1,2,3,4-tetrahydroisoquinoline
SMILESC=CCC1NCCc2c(Br)cccc21
InChIInChI=1S/C12H14BrN/c1-2-4-12-10-5-3-6-11(13)9(10)7-8-14-12/h2-3,5-6,12,14H,1,4,7-8H2
InChIKeyYKZZHYGEVPBAJO-UHFFFAOYSA-N
MW252.15 g/mol
LogP3.21
Rot. Bonds2

About 5-bromo-1-prop-2-enyl-1,2,3,4-tetrahydroisoquinoline

5-bromo-1-prop-2-enyl-1,2,3,4-tetrahydroisoquinoline (PubChem CID 4520624) has the molecular formula C12H14BrN and a molecular weight of 252.15 g/mol. Its IUPAC name is 5-bromo-1-prop-2-enyl-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name5-bromo-1-prop-2-enyl-1,2,3,4-tetrahydroisoquinoline
PubChem CID4520624
Molecular FormulaC12H14BrN
Molecular Weight252.15 g/mol
Exact Mass251.03
IUPAC Name5-bromo-1-prop-2-enyl-1,2,3,4-tetrahydroisoquinoline
SMILESC=CCC1NCCc2c(Br)cccc21
InChIInChI=1S/C12H14BrN/c1-2-4-12-10-5-3-6-11(13)9(10)7-8-14-12/h2-3,5-6,12,14H,1,4,7-8H2
InChIKeyYKZZHYGEVPBAJO-UHFFFAOYSA-N
XLogP3.21
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.15
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-prop-2-enyl-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 5-bromo-1-prop-2-enyl-1,2,3,4-tetrahydroisoquinoline (CID 4520624) is 5-bromo-1-prop-2-enyl-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 5-bromo-1-prop-2-enyl-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 5-bromo-1-prop-2-enyl-1,2,3,4-tetrahydroisoquinoline is C=CCC1NCCc2c(Br)cccc21.
What is the InChIKey of 5-bromo-1-prop-2-enyl-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is YKZZHYGEVPBAJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN/c1-2-4-12-10-5-3-6-11(13)9(10)7-8-14-12/h2-3,5-6,12,14H,1,4,7-8H2.
What are the key properties of 5-bromo-1-prop-2-enyl-1,2,3,4-tetrahydroisoquinoline?
5-bromo-1-prop-2-enyl-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 252.15 g/mol, XLogP of 3.21, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-prop-2-enyl-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 4520624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).