3,4-diazatricyclo[5.2.1.02,6]deca-2,5-dien-5-ylmethanol

C9H12N2O — CID 58521562

IUPAC3,4-diazatricyclo[5.2.1.02,6]deca-2,5-dien-5-ylmethanol
SMILESOCc1[nH]nc2c1C1CCC2C1
InChIInChI=1S/C9H12N2O/c12-4-7-8-5-1-2-6(3-5)9(8)11-10-7/h5-6,12H,1-4H2,(H,10,11)
InChIKeyOZSFAQSNYWMPFX-UHFFFAOYSA-N
MW164.21 g/mol
LogP1.27
Rot. Bonds1

About 3,4-diazatricyclo[5.2.1.02,6]deca-2,5-dien-5-ylmethanol

3,4-diazatricyclo[5.2.1.02,6]deca-2,5-dien-5-ylmethanol (PubChem CID 58521562) has the molecular formula C9H12N2O and a molecular weight of 164.21 g/mol. Its IUPAC name is 3,4-diazatricyclo[5.2.1.02,6]deca-2,5-dien-5-ylmethanol.

Molecular Properties

Compound Name3,4-diazatricyclo[5.2.1.02,6]deca-2,5-dien-5-ylmethanol
PubChem CID58521562
Molecular FormulaC9H12N2O
Molecular Weight164.21 g/mol
Exact Mass164.09
IUPAC Name3,4-diazatricyclo[5.2.1.02,6]deca-2,5-dien-5-ylmethanol
SMILESOCc1[nH]nc2c1C1CCC2C1
InChIInChI=1S/C9H12N2O/c12-4-7-8-5-1-2-6(3-5)9(8)11-10-7/h5-6,12H,1-4H2,(H,10,11)
InChIKeyOZSFAQSNYWMPFX-UHFFFAOYSA-N
XLogP1.27
TPSA48.91 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.21
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,4-diazatricyclo[5.2.1.02,6]deca-2,5-dien-5-ylmethanol?
The IUPAC name of 3,4-diazatricyclo[5.2.1.02,6]deca-2,5-dien-5-ylmethanol (CID 58521562) is 3,4-diazatricyclo[5.2.1.02,6]deca-2,5-dien-5-ylmethanol.
What is the SMILES notation for 3,4-diazatricyclo[5.2.1.02,6]deca-2,5-dien-5-ylmethanol?
The canonical SMILES for 3,4-diazatricyclo[5.2.1.02,6]deca-2,5-dien-5-ylmethanol is OCc1[nH]nc2c1C1CCC2C1.
What is the InChIKey of 3,4-diazatricyclo[5.2.1.02,6]deca-2,5-dien-5-ylmethanol?
The InChIKey is OZSFAQSNYWMPFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O/c12-4-7-8-5-1-2-6(3-5)9(8)11-10-7/h5-6,12H,1-4H2,(H,10,11).
What are the key properties of 3,4-diazatricyclo[5.2.1.02,6]deca-2,5-dien-5-ylmethanol?
3,4-diazatricyclo[5.2.1.02,6]deca-2,5-dien-5-ylmethanol has a molecular weight of 164.21 g/mol, XLogP of 1.27, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diazatricyclo[5.2.1.02,6]deca-2,5-dien-5-ylmethanol is sourced from PubChem (CID 58521562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).