1,2,3,4,5,6,7,8-octahydro-3,6-benzodiazecine

C12H18N2 — CID 156519075

IUPAC1,2,3,4,5,6,7,8-octahydro-3,6-benzodiazecine
SMILESc1ccc2c(c1)CCNCCNCC2
InChIInChI=1S/C12H18N2/c1-2-4-12-6-8-14-10-9-13-7-5-11(12)3-1/h1-4,13-14H,5-10H2
InChIKeyUEKKRROJPOMQDJ-UHFFFAOYSA-N
MW190.29 g/mol
LogP0.96
Rot. Bonds

About 1,2,3,4,5,6,7,8-octahydro-3,6-benzodiazecine

1,2,3,4,5,6,7,8-octahydro-3,6-benzodiazecine (PubChem CID 156519075) has the molecular formula C12H18N2 and a molecular weight of 190.29 g/mol. Its IUPAC name is 1,2,3,4,5,6,7,8-octahydro-3,6-benzodiazecine.

Molecular Properties

Compound Name1,2,3,4,5,6,7,8-octahydro-3,6-benzodiazecine
PubChem CID156519075
Molecular FormulaC12H18N2
Molecular Weight190.29 g/mol
Exact Mass190.15
IUPAC Name1,2,3,4,5,6,7,8-octahydro-3,6-benzodiazecine
SMILESc1ccc2c(c1)CCNCCNCC2
InChIInChI=1S/C12H18N2/c1-2-4-12-6-8-14-10-9-13-7-5-11(12)3-1/h1-4,13-14H,5-10H2
InChIKeyUEKKRROJPOMQDJ-UHFFFAOYSA-N
XLogP0.96
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.29
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,6,7,8-octahydro-3,6-benzodiazecine?
The IUPAC name of 1,2,3,4,5,6,7,8-octahydro-3,6-benzodiazecine (CID 156519075) is 1,2,3,4,5,6,7,8-octahydro-3,6-benzodiazecine.
What is the SMILES notation for 1,2,3,4,5,6,7,8-octahydro-3,6-benzodiazecine?
The canonical SMILES for 1,2,3,4,5,6,7,8-octahydro-3,6-benzodiazecine is c1ccc2c(c1)CCNCCNCC2.
What is the InChIKey of 1,2,3,4,5,6,7,8-octahydro-3,6-benzodiazecine?
The InChIKey is UEKKRROJPOMQDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2/c1-2-4-12-6-8-14-10-9-13-7-5-11(12)3-1/h1-4,13-14H,5-10H2.
What are the key properties of 1,2,3,4,5,6,7,8-octahydro-3,6-benzodiazecine?
1,2,3,4,5,6,7,8-octahydro-3,6-benzodiazecine has a molecular weight of 190.29 g/mol, XLogP of 0.96, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5,6,7,8-octahydro-3,6-benzodiazecine is sourced from PubChem (CID 156519075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).