5-bromo-2-prop-2-ynyl-1,3-dihydroisoindole

C11H10BrN — CID 83520986

IUPAC5-bromo-2-prop-2-ynyl-1,3-dihydroisoindole
SMILESC#CCN1Cc2ccc(Br)cc2C1
InChIInChI=1S/C11H10BrN/c1-2-5-13-7-9-3-4-11(12)6-10(9)8-13/h1,3-4,6H,5,7-8H2
InChIKeySVFQHRDVRHIUAC-UHFFFAOYSA-N
MW236.11 g/mol
LogP2.40
Rot. Bonds1

About 5-bromo-2-prop-2-ynyl-1,3-dihydroisoindole

5-bromo-2-prop-2-ynyl-1,3-dihydroisoindole (PubChem CID 83520986) has the molecular formula C11H10BrN and a molecular weight of 236.11 g/mol. Its IUPAC name is 5-bromo-2-prop-2-ynyl-1,3-dihydroisoindole.

Molecular Properties

Compound Name5-bromo-2-prop-2-ynyl-1,3-dihydroisoindole
PubChem CID83520986
Molecular FormulaC11H10BrN
Molecular Weight236.11 g/mol
Exact Mass235.00
IUPAC Name5-bromo-2-prop-2-ynyl-1,3-dihydroisoindole
SMILESC#CCN1Cc2ccc(Br)cc2C1
InChIInChI=1S/C11H10BrN/c1-2-5-13-7-9-3-4-11(12)6-10(9)8-13/h1,3-4,6H,5,7-8H2
InChIKeySVFQHRDVRHIUAC-UHFFFAOYSA-N
XLogP2.40
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.11
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(4-Bromophenyl)-1-methylpyrrolidine
CID 284897
1-(4-Bromobenzyl)pyrrolidine
CID 12738004
Pycr1-IN-1
CID 60670209
N-[(3-bromophenyl)methyl]-N-methylprop-2-yn-1-amine
CID 24835706
6-bromo-2-prop-2-ynyl-3,4-dihydro-1H-isoquinoline
CID 88916013
4-bromo-2,3-dihydro-1H-isoindole
CID 14795870
5-Bromoisoindoline
CID 14795871
6-Bromo-4-fluoro-2,3-dihydro-1H-isoindole
CID 18629358
4-Bromo-Isoindoline HCl
CID 44228644
5-bromo-2,3-dihydro-1H-isoindole hydrochloride
CID 49853471
1-((4-Bromophenyl)methyl)pyrrolidine hydrochloride
CID 73012331
6-Bromo-4-fluoro-2,3-dihydro-1H-isoindole hydrochloride
CID 92134872

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-prop-2-ynyl-1,3-dihydroisoindole?
The IUPAC name of 5-bromo-2-prop-2-ynyl-1,3-dihydroisoindole (CID 83520986) is 5-bromo-2-prop-2-ynyl-1,3-dihydroisoindole.
What is the SMILES notation for 5-bromo-2-prop-2-ynyl-1,3-dihydroisoindole?
The canonical SMILES for 5-bromo-2-prop-2-ynyl-1,3-dihydroisoindole is C#CCN1Cc2ccc(Br)cc2C1.
What is the InChIKey of 5-bromo-2-prop-2-ynyl-1,3-dihydroisoindole?
The InChIKey is SVFQHRDVRHIUAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN/c1-2-5-13-7-9-3-4-11(12)6-10(9)8-13/h1,3-4,6H,5,7-8H2.
What are the key properties of 5-bromo-2-prop-2-ynyl-1,3-dihydroisoindole?
5-bromo-2-prop-2-ynyl-1,3-dihydroisoindole has a molecular weight of 236.11 g/mol, XLogP of 2.40, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-prop-2-ynyl-1,3-dihydroisoindole is sourced from PubChem (CID 83520986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).