8-N-pyridin-4-yl-2-oxabicyclo[4.2.0]octane-7,8-diamine

C12H17N3O — CID 66211752

IUPAC8-N-pyridin-4-yl-2-oxabicyclo[4.2.0]octane-7,8-diamine
SMILESNC1C2CCCOC2C1Nc1ccncc1
InChIInChI=1S/C12H17N3O/c13-10-9-2-1-7-16-12(9)11(10)15-8-3-5-14-6-4-8/h3-6,9-12H,1-2,7,13H2,(H,14,15)
InChIKeyUZAKTJYZAWONQM-UHFFFAOYSA-N
MW219.29 g/mol
LogP1.00
Rot. Bonds2

About 8-N-pyridin-4-yl-2-oxabicyclo[4.2.0]octane-7,8-diamine

8-N-pyridin-4-yl-2-oxabicyclo[4.2.0]octane-7,8-diamine (PubChem CID 66211752) has the molecular formula C12H17N3O and a molecular weight of 219.29 g/mol. Its IUPAC name is 8-N-pyridin-4-yl-2-oxabicyclo[4.2.0]octane-7,8-diamine.

Molecular Properties

Compound Name8-N-pyridin-4-yl-2-oxabicyclo[4.2.0]octane-7,8-diamine
PubChem CID66211752
Molecular FormulaC12H17N3O
Molecular Weight219.29 g/mol
Exact Mass219.14
IUPAC Name8-N-pyridin-4-yl-2-oxabicyclo[4.2.0]octane-7,8-diamine
SMILESNC1C2CCCOC2C1Nc1ccncc1
InChIInChI=1S/C12H17N3O/c13-10-9-2-1-7-16-12(9)11(10)15-8-3-5-14-6-4-8/h3-6,9-12H,1-2,7,13H2,(H,14,15)
InChIKeyUZAKTJYZAWONQM-UHFFFAOYSA-N
XLogP1.00
TPSA60.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-N-pyridin-4-yl-2-oxabicyclo[4.2.0]octane-7,8-diamine?
The IUPAC name of 8-N-pyridin-4-yl-2-oxabicyclo[4.2.0]octane-7,8-diamine (CID 66211752) is 8-N-pyridin-4-yl-2-oxabicyclo[4.2.0]octane-7,8-diamine.
What is the SMILES notation for 8-N-pyridin-4-yl-2-oxabicyclo[4.2.0]octane-7,8-diamine?
The canonical SMILES for 8-N-pyridin-4-yl-2-oxabicyclo[4.2.0]octane-7,8-diamine is NC1C2CCCOC2C1Nc1ccncc1.
What is the InChIKey of 8-N-pyridin-4-yl-2-oxabicyclo[4.2.0]octane-7,8-diamine?
The InChIKey is UZAKTJYZAWONQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O/c13-10-9-2-1-7-16-12(9)11(10)15-8-3-5-14-6-4-8/h3-6,9-12H,1-2,7,13H2,(H,14,15).
What are the key properties of 8-N-pyridin-4-yl-2-oxabicyclo[4.2.0]octane-7,8-diamine?
8-N-pyridin-4-yl-2-oxabicyclo[4.2.0]octane-7,8-diamine has a molecular weight of 219.29 g/mol, XLogP of 1.00, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-N-pyridin-4-yl-2-oxabicyclo[4.2.0]octane-7,8-diamine is sourced from PubChem (CID 66211752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).