3-bromo-2-N-(oxolan-3-yl)pyridine-2,5-diamine

C9H12BrN3O — CID 80716678

IUPAC3-bromo-2-N-(oxolan-3-yl)pyridine-2,5-diamine
SMILESNc1cnc(NC2CCOC2)c(Br)c1
InChIInChI=1S/C9H12BrN3O/c10-8-3-6(11)4-12-9(8)13-7-1-2-14-5-7/h3-4,7H,1-2,5,11H2,(H,12,13)
InChIKeyXQHJHXQFFLROLE-UHFFFAOYSA-N
MW258.12 g/mol
LogP1.63
Rot. Bonds2

About 3-bromo-2-N-(oxolan-3-yl)pyridine-2,5-diamine

3-bromo-2-N-(oxolan-3-yl)pyridine-2,5-diamine (PubChem CID 80716678) has the molecular formula C9H12BrN3O and a molecular weight of 258.12 g/mol. Its IUPAC name is 3-bromo-2-N-(oxolan-3-yl)pyridine-2,5-diamine.

Molecular Properties

Compound Name3-bromo-2-N-(oxolan-3-yl)pyridine-2,5-diamine
PubChem CID80716678
Molecular FormulaC9H12BrN3O
Molecular Weight258.12 g/mol
Exact Mass257.02
IUPAC Name3-bromo-2-N-(oxolan-3-yl)pyridine-2,5-diamine
SMILESNc1cnc(NC2CCOC2)c(Br)c1
InChIInChI=1S/C9H12BrN3O/c10-8-3-6(11)4-12-9(8)13-7-1-2-14-5-7/h3-4,7H,1-2,5,11H2,(H,12,13)
InChIKeyXQHJHXQFFLROLE-UHFFFAOYSA-N
XLogP1.63
TPSA60.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.12
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-N-(oxolan-3-yl)pyridine-2,5-diamine?
The IUPAC name of 3-bromo-2-N-(oxolan-3-yl)pyridine-2,5-diamine (CID 80716678) is 3-bromo-2-N-(oxolan-3-yl)pyridine-2,5-diamine.
What is the SMILES notation for 3-bromo-2-N-(oxolan-3-yl)pyridine-2,5-diamine?
The canonical SMILES for 3-bromo-2-N-(oxolan-3-yl)pyridine-2,5-diamine is Nc1cnc(NC2CCOC2)c(Br)c1.
What is the InChIKey of 3-bromo-2-N-(oxolan-3-yl)pyridine-2,5-diamine?
The InChIKey is XQHJHXQFFLROLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrN3O/c10-8-3-6(11)4-12-9(8)13-7-1-2-14-5-7/h3-4,7H,1-2,5,11H2,(H,12,13).
What are the key properties of 3-bromo-2-N-(oxolan-3-yl)pyridine-2,5-diamine?
3-bromo-2-N-(oxolan-3-yl)pyridine-2,5-diamine has a molecular weight of 258.12 g/mol, XLogP of 1.63, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-N-(oxolan-3-yl)pyridine-2,5-diamine is sourced from PubChem (CID 80716678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).