3-(6-bromo-3-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane

C10H12BrN3 — CID 25168854

IUPAC3-(6-bromo-3-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane
SMILESBrc1ccc(N2CC3CC(C2)N3)cn1
InChIInChI=1S/C10H12BrN3/c11-10-2-1-9(4-12-10)14-5-7-3-8(6-14)13-7/h1-2,4,7-8,13H,3,5-6H2
InChIKeyMKDOHOGBFJXSRV-UHFFFAOYSA-N
MW254.13 g/mol
LogP1.39
Rot. Bonds1

About 3-(6-bromo-3-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane

3-(6-bromo-3-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane (PubChem CID 25168854) has the molecular formula C10H12BrN3 and a molecular weight of 254.13 g/mol. Its IUPAC name is 3-(6-bromo-3-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane.

Molecular Properties

Compound Name3-(6-bromo-3-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane
PubChem CID25168854
Molecular FormulaC10H12BrN3
Molecular Weight254.13 g/mol
Exact Mass253.02
IUPAC Name3-(6-bromo-3-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane
SMILESBrc1ccc(N2CC3CC(C2)N3)cn1
InChIInChI=1S/C10H12BrN3/c11-10-2-1-9(4-12-10)14-5-7-3-8(6-14)13-7/h1-2,4,7-8,13H,3,5-6H2
InChIKeyMKDOHOGBFJXSRV-UHFFFAOYSA-N
XLogP1.39
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.13
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

3-(6-chloro-3-pyridinyl)-3,8-diazabicyclo[3.2.1]octane;trihydrochloride
CID 141075594
(3S)-1-(6-bromo-3-pyridinyl)pyrrolidin-3-ol
CID 95731179
4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)aniline
CID 84771248
(1S,6R)-3-(6-chloro-3-pyridinyl)-3,9-diazabicyclo[4.2.1]nonane
CID 87827418
1-(6-bromo-3-pyridinyl)-1,4-diazepane
CID 10131290
3-(4-bromophenyl)-3,9-diazabicyclo[3.3.1]nonane
CID 24742893
4-(6-bromo-3-pyridinyl)-2,3,5,6-tetrahydro-1,4-diazepine
CID 54592422
2-bromo-5-(3-methyl-2H-tetrazol-1-yl)pyridine
CID 155472732
3-pyrimidin-2-yl-3,6-diazabicyclo[3.1.1]heptane
CID 152707227
3-(6-bromo-3-pyridinyl)-5-(methoxymethyl)-1,3-oxazolidin-2-one
CID 23371856
2-bromo-5-[2-(2-cyclopropylphenyl)pyrrolidin-1-yl]pyridine
CID 151362991
3-pyrazin-2-yl-3,6-diazabicyclo[3.1.1]heptane
CID 151913625

Frequently Asked Questions

What is the IUPAC name of 3-(6-bromo-3-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane?
The IUPAC name of 3-(6-bromo-3-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane (CID 25168854) is 3-(6-bromo-3-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane.
What is the SMILES notation for 3-(6-bromo-3-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane?
The canonical SMILES for 3-(6-bromo-3-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane is Brc1ccc(N2CC3CC(C2)N3)cn1.
What is the InChIKey of 3-(6-bromo-3-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane?
The InChIKey is MKDOHOGBFJXSRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrN3/c11-10-2-1-9(4-12-10)14-5-7-3-8(6-14)13-7/h1-2,4,7-8,13H,3,5-6H2.
What are the key properties of 3-(6-bromo-3-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane?
3-(6-bromo-3-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane has a molecular weight of 254.13 g/mol, XLogP of 1.39, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-bromo-3-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane is sourced from PubChem (CID 25168854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).