3,4,5,6-tetrahydro-2H-1,5-benzodiazonine

C11H14N2 — CID 123253321

IUPAC3,4,5,6-tetrahydro-2H-1,5-benzodiazonine
SMILESC1=c2cccc/c2=N/CCCNC1
InChIInChI=1S/C11H14N2/c1-2-5-11-10(4-1)6-9-12-7-3-8-13-11/h1-2,4-6,12H,3,7-9H2/b10-6?,13-11-
InChIKeyPTWAXCMDUOKZQS-XYNVQYOVSA-N
MW174.25 g/mol
LogP0.08
Rot. Bonds

About 3,4,5,6-tetrahydro-2H-1,5-benzodiazonine

3,4,5,6-tetrahydro-2H-1,5-benzodiazonine (PubChem CID 123253321) has the molecular formula C11H14N2 and a molecular weight of 174.25 g/mol. Its IUPAC name is 3,4,5,6-tetrahydro-2H-1,5-benzodiazonine.

Molecular Properties

Compound Name3,4,5,6-tetrahydro-2H-1,5-benzodiazonine
PubChem CID123253321
Molecular FormulaC11H14N2
Molecular Weight174.25 g/mol
Exact Mass174.12
IUPAC Name3,4,5,6-tetrahydro-2H-1,5-benzodiazonine
SMILESC1=c2cccc/c2=N/CCCNC1
InChIInChI=1S/C11H14N2/c1-2-5-11-10(4-1)6-9-12-7-3-8-13-11/h1-2,4-6,12H,3,7-9H2/b10-6?,13-11-
InChIKeyPTWAXCMDUOKZQS-XYNVQYOVSA-N
XLogP0.08
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.25
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,4,5,6-tetrahydro-2H-1,5-benzodiazonine?
The IUPAC name of 3,4,5,6-tetrahydro-2H-1,5-benzodiazonine (CID 123253321) is 3,4,5,6-tetrahydro-2H-1,5-benzodiazonine.
What is the SMILES notation for 3,4,5,6-tetrahydro-2H-1,5-benzodiazonine?
The canonical SMILES for 3,4,5,6-tetrahydro-2H-1,5-benzodiazonine is C1=c2cccc/c2=N/CCCNC1.
What is the InChIKey of 3,4,5,6-tetrahydro-2H-1,5-benzodiazonine?
The InChIKey is PTWAXCMDUOKZQS-XYNVQYOVSA-N. The full InChI is InChI=1S/C11H14N2/c1-2-5-11-10(4-1)6-9-12-7-3-8-13-11/h1-2,4-6,12H,3,7-9H2/b10-6?,13-11-.
What are the key properties of 3,4,5,6-tetrahydro-2H-1,5-benzodiazonine?
3,4,5,6-tetrahydro-2H-1,5-benzodiazonine has a molecular weight of 174.25 g/mol, XLogP of 0.08, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5,6-tetrahydro-2H-1,5-benzodiazonine is sourced from PubChem (CID 123253321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).