6-bromo-2-prop-2-ynyl-3,4-dihydro-1H-isoquinoline

C12H12BrN — CID 88916013

IUPAC6-bromo-2-prop-2-ynyl-3,4-dihydro-1H-isoquinoline
SMILESC#CCN1CCc2cc(Br)ccc2C1
InChIInChI=1S/C12H12BrN/c1-2-6-14-7-5-10-8-12(13)4-3-11(10)9-14/h1,3-4,8H,5-7,9H2
InChIKeyHDNNZOTYBMZNCZ-UHFFFAOYSA-N
MW250.14 g/mol
LogP2.44
Rot. Bonds1

About 6-bromo-2-prop-2-ynyl-3,4-dihydro-1H-isoquinoline

6-bromo-2-prop-2-ynyl-3,4-dihydro-1H-isoquinoline (PubChem CID 88916013) has the molecular formula C12H12BrN and a molecular weight of 250.14 g/mol. Its IUPAC name is 6-bromo-2-prop-2-ynyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name6-bromo-2-prop-2-ynyl-3,4-dihydro-1H-isoquinoline
PubChem CID88916013
Molecular FormulaC12H12BrN
Molecular Weight250.14 g/mol
Exact Mass249.02
IUPAC Name6-bromo-2-prop-2-ynyl-3,4-dihydro-1H-isoquinoline
SMILESC#CCN1CCc2cc(Br)ccc2C1
InChIInChI=1S/C12H12BrN/c1-2-6-14-7-5-10-8-12(13)4-3-11(10)9-14/h1,3-4,8H,5-7,9H2
InChIKeyHDNNZOTYBMZNCZ-UHFFFAOYSA-N
XLogP2.44
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.14
LogP ≤ 52.44
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

7-Bromo-1,2,3,4-tetrahydroisoquinoline
CID 10729255
7-Bromo-3-methyl-1,2,3,4-tetrahydroisoquinoline
CID 44405495
6-Bromo-1,2,3,4-tetrahydroisoquinoline
CID 15885183
1-(4-Bromobenzyl)piperidine
CID 16495045
3-Trifluoromethyl-7-bromo-1,2,3,4-tetrahydroisoquinoline
CID 10401405
7-Bromo-3-(fluoromethyl)-1,2,3,4-tetrahydroisoquinoline
CID 10514405
(R)-7-Bromo-3-fluoromethyl-1,2,3,4-tetrahydro-isoquinoline
CID 10610273
(S)-7-Bromo-3-fluoromethyl-1,2,3,4-tetrahydro-isoquinoline
CID 10776652
7-Bromo-3-difluoromethyl-1,2,3,4-tetrahydro-isoquinoline
CID 11500379
7-Bromo-3-ethyl-1,2,3,4-tetrahydroisoquinoline
CID 44405498
Pycr1-IN-1
CID 60670209
8-Bromo-1,2,3,4-tetrahydroisoquinoline
CID 12630420

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-prop-2-ynyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 6-bromo-2-prop-2-ynyl-3,4-dihydro-1H-isoquinoline (CID 88916013) is 6-bromo-2-prop-2-ynyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 6-bromo-2-prop-2-ynyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 6-bromo-2-prop-2-ynyl-3,4-dihydro-1H-isoquinoline is C#CCN1CCc2cc(Br)ccc2C1.
What is the InChIKey of 6-bromo-2-prop-2-ynyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is HDNNZOTYBMZNCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN/c1-2-6-14-7-5-10-8-12(13)4-3-11(10)9-14/h1,3-4,8H,5-7,9H2.
What are the key properties of 6-bromo-2-prop-2-ynyl-3,4-dihydro-1H-isoquinoline?
6-bromo-2-prop-2-ynyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 250.14 g/mol, XLogP of 2.44, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-prop-2-ynyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 88916013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).