(3S,4R)-6-bromo-4-prop-2-enyl-1,2,3,4-tetrahydroquinolin-3-ol

C12H14BrNO — CID 69469816

IUPAC(3S,4R)-6-bromo-4-prop-2-enyl-1,2,3,4-tetrahydroquinolin-3-ol
SMILESC=CC[C@@H]1c2cc(Br)ccc2NC[C@H]1O
InChIInChI=1S/C12H14BrNO/c1-2-3-9-10-6-8(13)4-5-11(10)14-7-12(9)15/h2,4-6,9,12,14-15H,1,3,7H2/t9-,12-/m1/s1
InChIKeyXLJRXLFTOIEHHF-BXKDBHETSA-N
MW268.15 g/mol
LogP2.90
Rot. Bonds2

About (3S,4R)-6-bromo-4-prop-2-enyl-1,2,3,4-tetrahydroquinolin-3-ol

(3S,4R)-6-bromo-4-prop-2-enyl-1,2,3,4-tetrahydroquinolin-3-ol (PubChem CID 69469816) has the molecular formula C12H14BrNO and a molecular weight of 268.15 g/mol. Its IUPAC name is (3S,4R)-6-bromo-4-prop-2-enyl-1,2,3,4-tetrahydroquinolin-3-ol.

Molecular Properties

Compound Name(3S,4R)-6-bromo-4-prop-2-enyl-1,2,3,4-tetrahydroquinolin-3-ol
PubChem CID69469816
Molecular FormulaC12H14BrNO
Molecular Weight268.15 g/mol
Exact Mass267.03
IUPAC Name(3S,4R)-6-bromo-4-prop-2-enyl-1,2,3,4-tetrahydroquinolin-3-ol
SMILESC=CC[C@@H]1c2cc(Br)ccc2NC[C@H]1O
InChIInChI=1S/C12H14BrNO/c1-2-3-9-10-6-8(13)4-5-11(10)14-7-12(9)15/h2,4-6,9,12,14-15H,1,3,7H2/t9-,12-/m1/s1
InChIKeyXLJRXLFTOIEHHF-BXKDBHETSA-N
XLogP2.90
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.15
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 (3S,4R)-6-bromo-4-prop-2-enyl-1,2,3,4-tetrahydroquinolin-3-ol?
The IUPAC name of (3S,4R)-6-bromo-4-prop-2-enyl-1,2,3,4-tetrahydroquinolin-3-ol (CID 69469816) is (3S,4R)-6-bromo-4-prop-2-enyl-1,2,3,4-tetrahydroquinolin-3-ol.
What is the SMILES notation for (3S,4R)-6-bromo-4-prop-2-enyl-1,2,3,4-tetrahydroquinolin-3-ol?
The canonical SMILES for (3S,4R)-6-bromo-4-prop-2-enyl-1,2,3,4-tetrahydroquinolin-3-ol is C=CC[C@@H]1c2cc(Br)ccc2NC[C@H]1O.
What is the InChIKey of (3S,4R)-6-bromo-4-prop-2-enyl-1,2,3,4-tetrahydroquinolin-3-ol?
The InChIKey is XLJRXLFTOIEHHF-BXKDBHETSA-N. The full InChI is InChI=1S/C12H14BrNO/c1-2-3-9-10-6-8(13)4-5-11(10)14-7-12(9)15/h2,4-6,9,12,14-15H,1,3,7H2/t9-,12-/m1/s1.
What are the key properties of (3S,4R)-6-bromo-4-prop-2-enyl-1,2,3,4-tetrahydroquinolin-3-ol?
(3S,4R)-6-bromo-4-prop-2-enyl-1,2,3,4-tetrahydroquinolin-3-ol has a molecular weight of 268.15 g/mol, XLogP of 2.90, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-6-bromo-4-prop-2-enyl-1,2,3,4-tetrahydroquinolin-3-ol is sourced from PubChem (CID 69469816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).