(1R)-2-(4-bromophenyl)-1-ethynyl-1,3-dihydroisoindole

C16H12BrN — CID 134966268

IUPAC(1R)-2-(4-bromophenyl)-1-ethynyl-1,3-dihydroisoindole
SMILESC#C[C@@H]1c2ccccc2CN1c1ccc(Br)cc1
InChIInChI=1S/C16H12BrN/c1-2-16-15-6-4-3-5-12(15)11-18(16)14-9-7-13(17)8-10-14/h1,3-10,16H,11H2/t16-/m1/s1
InChIKeyBHCAMCGJUCMDLC-MRXNPFEDSA-N
MW298.18 g/mol
LogP4.14
Rot. Bonds1

About (1R)-2-(4-bromophenyl)-1-ethynyl-1,3-dihydroisoindole

(1R)-2-(4-bromophenyl)-1-ethynyl-1,3-dihydroisoindole (PubChem CID 134966268) has the molecular formula C16H12BrN and a molecular weight of 298.18 g/mol. Its IUPAC name is (1R)-2-(4-bromophenyl)-1-ethynyl-1,3-dihydroisoindole.

Molecular Properties

Compound Name(1R)-2-(4-bromophenyl)-1-ethynyl-1,3-dihydroisoindole
PubChem CID134966268
Molecular FormulaC16H12BrN
Molecular Weight298.18 g/mol
Exact Mass297.02
IUPAC Name(1R)-2-(4-bromophenyl)-1-ethynyl-1,3-dihydroisoindole
SMILESC#C[C@@H]1c2ccccc2CN1c1ccc(Br)cc1
InChIInChI=1S/C16H12BrN/c1-2-16-15-6-4-3-5-12(15)11-18(16)14-9-7-13(17)8-10-14/h1,3-10,16H,11H2/t16-/m1/s1
InChIKeyBHCAMCGJUCMDLC-MRXNPFEDSA-N
XLogP4.14
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R)-2-(4-bromophenyl)-1-ethynyl-1,3-dihydroisoindole?
The IUPAC name of (1R)-2-(4-bromophenyl)-1-ethynyl-1,3-dihydroisoindole (CID 134966268) is (1R)-2-(4-bromophenyl)-1-ethynyl-1,3-dihydroisoindole.
What is the SMILES notation for (1R)-2-(4-bromophenyl)-1-ethynyl-1,3-dihydroisoindole?
The canonical SMILES for (1R)-2-(4-bromophenyl)-1-ethynyl-1,3-dihydroisoindole is C#C[C@@H]1c2ccccc2CN1c1ccc(Br)cc1.
What is the InChIKey of (1R)-2-(4-bromophenyl)-1-ethynyl-1,3-dihydroisoindole?
The InChIKey is BHCAMCGJUCMDLC-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H12BrN/c1-2-16-15-6-4-3-5-12(15)11-18(16)14-9-7-13(17)8-10-14/h1,3-10,16H,11H2/t16-/m1/s1.
What are the key properties of (1R)-2-(4-bromophenyl)-1-ethynyl-1,3-dihydroisoindole?
(1R)-2-(4-bromophenyl)-1-ethynyl-1,3-dihydroisoindole has a molecular weight of 298.18 g/mol, XLogP of 4.14, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-(4-bromophenyl)-1-ethynyl-1,3-dihydroisoindole is sourced from PubChem (CID 134966268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).