1,2,3,5,6,7-hexahydro-3,5-benzodiazonin-4-one

C11H14N2O — CID 22722283

IUPAC1,2,3,5,6,7-hexahydro-3,5-benzodiazonin-4-one
SMILESO=C1NCCc2ccccc2CCN1
InChIInChI=1S/C11H14N2O/c14-11-12-7-5-9-3-1-2-4-10(9)6-8-13-11/h1-4H,5-8H2,(H2,12,13,14)
InChIKeyQDWSHVWRCITDCT-UHFFFAOYSA-N
MW190.25 g/mol
LogP1.08
Rot. Bonds

About 1,2,3,5,6,7-hexahydro-3,5-benzodiazonin-4-one

1,2,3,5,6,7-hexahydro-3,5-benzodiazonin-4-one (PubChem CID 22722283) has the molecular formula C11H14N2O and a molecular weight of 190.25 g/mol. Its IUPAC name is 1,2,3,5,6,7-hexahydro-3,5-benzodiazonin-4-one.

Molecular Properties

Compound Name1,2,3,5,6,7-hexahydro-3,5-benzodiazonin-4-one
PubChem CID22722283
Molecular FormulaC11H14N2O
Molecular Weight190.25 g/mol
Exact Mass190.11
IUPAC Name1,2,3,5,6,7-hexahydro-3,5-benzodiazonin-4-one
SMILESO=C1NCCc2ccccc2CCN1
InChIInChI=1S/C11H14N2O/c14-11-12-7-5-9-3-1-2-4-10(9)6-8-13-11/h1-4H,5-8H2,(H2,12,13,14)
InChIKeyQDWSHVWRCITDCT-UHFFFAOYSA-N
XLogP1.08
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.25
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,5,6,7-hexahydro-3,5-benzodiazonin-4-one?
The IUPAC name of 1,2,3,5,6,7-hexahydro-3,5-benzodiazonin-4-one (CID 22722283) is 1,2,3,5,6,7-hexahydro-3,5-benzodiazonin-4-one.
What is the SMILES notation for 1,2,3,5,6,7-hexahydro-3,5-benzodiazonin-4-one?
The canonical SMILES for 1,2,3,5,6,7-hexahydro-3,5-benzodiazonin-4-one is O=C1NCCc2ccccc2CCN1.
What is the InChIKey of 1,2,3,5,6,7-hexahydro-3,5-benzodiazonin-4-one?
The InChIKey is QDWSHVWRCITDCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O/c14-11-12-7-5-9-3-1-2-4-10(9)6-8-13-11/h1-4H,5-8H2,(H2,12,13,14).
What are the key properties of 1,2,3,5,6,7-hexahydro-3,5-benzodiazonin-4-one?
1,2,3,5,6,7-hexahydro-3,5-benzodiazonin-4-one has a molecular weight of 190.25 g/mol, XLogP of 1.08, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,5,6,7-hexahydro-3,5-benzodiazonin-4-one is sourced from PubChem (CID 22722283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).