6-(3-bromopyrrolidin-1-yl)-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinoline

C15H15BrN2O2 — CID 106542870

IUPAC6-(3-bromopyrrolidin-1-yl)-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinoline
SMILESBrC1CCN(c2nccc3cc4c(cc23)OCCO4)C1
InChIInChI=1S/C15H15BrN2O2/c16-11-2-4-18(9-11)15-12-8-14-13(19-5-6-20-14)7-10(12)1-3-17-15/h1,3,7-8,11H,2,4-6,9H2
InChIKeyYCVGZIPARAPEFP-UHFFFAOYSA-N
MW335.20 g/mol
LogP2.98
Rot. Bonds1

About 6-(3-bromopyrrolidin-1-yl)-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinoline

6-(3-bromopyrrolidin-1-yl)-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinoline (PubChem CID 106542870) has the molecular formula C15H15BrN2O2 and a molecular weight of 335.20 g/mol. Its IUPAC name is 6-(3-bromopyrrolidin-1-yl)-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinoline.

Molecular Properties

Compound Name6-(3-bromopyrrolidin-1-yl)-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinoline
PubChem CID106542870
Molecular FormulaC15H15BrN2O2
Molecular Weight335.20 g/mol
Exact Mass334.03
IUPAC Name6-(3-bromopyrrolidin-1-yl)-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinoline
SMILESBrC1CCN(c2nccc3cc4c(cc23)OCCO4)C1
InChIInChI=1S/C15H15BrN2O2/c16-11-2-4-18(9-11)15-12-8-14-13(19-5-6-20-14)7-10(12)1-3-17-15/h1,3,7-8,11H,2,4-6,9H2
InChIKeyYCVGZIPARAPEFP-UHFFFAOYSA-N
XLogP2.98
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.20
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-yl)piperidin-3-ol
CID 106541340
4-(3-bromopyrrolidin-1-yl)furo[3,2-c]pyridine
CID 106535691
6-[2-(bromomethyl)pyrrolidin-1-yl]-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinoline
CID 106542864
6-[2-(chloromethyl)pyrrolidin-1-yl]-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinoline
CID 106542592
6-(4-iodopyrazol-1-yl)-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinoline
CID 106541311
2,3-dihydro-[1,4]dioxino[2,3-g]isoquinoline-6-carboxylic acid
CID 82572007
2-(3-bromopyrrolidin-1-yl)-3-fluoropyridine
CID 80666888
1-[3-(chloromethyl)pyrrolidin-1-yl]-6,7-dimethoxyisoquinoline
CID 106542621
4-(3-bromopyrrolidin-1-yl)-7-chloroquinoline
CID 80669691
2-[cyclopropyl(2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-yl)amino]ethanol
CID 106541360
2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-ylmethanethiol
CID 116995483
3-bromo-2-(3-bromopyrrolidin-1-yl)-5-methylpyridine
CID 105368742

Frequently Asked Questions

What is the IUPAC name of 6-(3-bromopyrrolidin-1-yl)-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinoline?
The IUPAC name of 6-(3-bromopyrrolidin-1-yl)-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinoline (CID 106542870) is 6-(3-bromopyrrolidin-1-yl)-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinoline.
What is the SMILES notation for 6-(3-bromopyrrolidin-1-yl)-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinoline?
The canonical SMILES for 6-(3-bromopyrrolidin-1-yl)-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinoline is BrC1CCN(c2nccc3cc4c(cc23)OCCO4)C1.
What is the InChIKey of 6-(3-bromopyrrolidin-1-yl)-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinoline?
The InChIKey is YCVGZIPARAPEFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O2/c16-11-2-4-18(9-11)15-12-8-14-13(19-5-6-20-14)7-10(12)1-3-17-15/h1,3,7-8,11H,2,4-6,9H2.
What are the key properties of 6-(3-bromopyrrolidin-1-yl)-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinoline?
6-(3-bromopyrrolidin-1-yl)-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinoline has a molecular weight of 335.20 g/mol, XLogP of 2.98, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-bromopyrrolidin-1-yl)-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinoline is sourced from PubChem (CID 106542870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).