7-N-(1,2,4-benzotriazin-3-yl)-2-oxabicyclo[3.2.0]heptane-6,7-diamine

C13H15N5O — CID 103204722

IUPAC7-N-(1,2,4-benzotriazin-3-yl)-2-oxabicyclo[3.2.0]heptane-6,7-diamine
SMILESNC1C2CCOC2C1Nc1nnc2ccccc2n1
InChIInChI=1S/C13H15N5O/c14-10-7-5-6-19-12(7)11(10)16-13-15-8-3-1-2-4-9(8)17-18-13/h1-4,7,10-12H,5-6,14H2,(H,15,16,18)
InChIKeyMYUMKWMLBMLRAL-UHFFFAOYSA-N
MW257.30 g/mol
LogP0.55
Rot. Bonds2

About 7-N-(1,2,4-benzotriazin-3-yl)-2-oxabicyclo[3.2.0]heptane-6,7-diamine

7-N-(1,2,4-benzotriazin-3-yl)-2-oxabicyclo[3.2.0]heptane-6,7-diamine (PubChem CID 103204722) has the molecular formula C13H15N5O and a molecular weight of 257.30 g/mol. Its IUPAC name is 7-N-(1,2,4-benzotriazin-3-yl)-2-oxabicyclo[3.2.0]heptane-6,7-diamine.

Molecular Properties

Compound Name7-N-(1,2,4-benzotriazin-3-yl)-2-oxabicyclo[3.2.0]heptane-6,7-diamine
PubChem CID103204722
Molecular FormulaC13H15N5O
Molecular Weight257.30 g/mol
Exact Mass257.13
IUPAC Name7-N-(1,2,4-benzotriazin-3-yl)-2-oxabicyclo[3.2.0]heptane-6,7-diamine
SMILESNC1C2CCOC2C1Nc1nnc2ccccc2n1
InChIInChI=1S/C13H15N5O/c14-10-7-5-6-19-12(7)11(10)16-13-15-8-3-1-2-4-9(8)17-18-13/h1-4,7,10-12H,5-6,14H2,(H,15,16,18)
InChIKeyMYUMKWMLBMLRAL-UHFFFAOYSA-N
XLogP0.55
TPSA85.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.30
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-N-(1,2,4-benzotriazin-3-yl)-2-oxabicyclo[3.2.0]heptane-6,7-diamine?
The IUPAC name of 7-N-(1,2,4-benzotriazin-3-yl)-2-oxabicyclo[3.2.0]heptane-6,7-diamine (CID 103204722) is 7-N-(1,2,4-benzotriazin-3-yl)-2-oxabicyclo[3.2.0]heptane-6,7-diamine.
What is the SMILES notation for 7-N-(1,2,4-benzotriazin-3-yl)-2-oxabicyclo[3.2.0]heptane-6,7-diamine?
The canonical SMILES for 7-N-(1,2,4-benzotriazin-3-yl)-2-oxabicyclo[3.2.0]heptane-6,7-diamine is NC1C2CCOC2C1Nc1nnc2ccccc2n1.
What is the InChIKey of 7-N-(1,2,4-benzotriazin-3-yl)-2-oxabicyclo[3.2.0]heptane-6,7-diamine?
The InChIKey is MYUMKWMLBMLRAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O/c14-10-7-5-6-19-12(7)11(10)16-13-15-8-3-1-2-4-9(8)17-18-13/h1-4,7,10-12H,5-6,14H2,(H,15,16,18).
What are the key properties of 7-N-(1,2,4-benzotriazin-3-yl)-2-oxabicyclo[3.2.0]heptane-6,7-diamine?
7-N-(1,2,4-benzotriazin-3-yl)-2-oxabicyclo[3.2.0]heptane-6,7-diamine has a molecular weight of 257.30 g/mol, XLogP of 0.55, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-(1,2,4-benzotriazin-3-yl)-2-oxabicyclo[3.2.0]heptane-6,7-diamine is sourced from PubChem (CID 103204722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).