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

C12H15NO — CID 121011436

IUPAC1,2,3,4,5,6-hexahydro-1-benzazonin-7-one
SMILESO=C1CCCCCNc2ccccc21
InChIInChI=1S/C12H15NO/c14-12-8-2-1-5-9-13-11-7-4-3-6-10(11)12/h3-4,6-7,13H,1-2,5,8-9H2
InChIKeyIOYJRNHHUZXTEH-UHFFFAOYSA-N
MW189.26 g/mol
LogP2.86
Rot. Bonds

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

1,2,3,4,5,6-hexahydro-1-benzazonin-7-one (PubChem CID 121011436) has the molecular formula C12H15NO and a molecular weight of 189.26 g/mol. Its IUPAC name is 1,2,3,4,5,6-hexahydro-1-benzazonin-7-one.

Molecular Properties

Compound Name1,2,3,4,5,6-hexahydro-1-benzazonin-7-one
PubChem CID121011436
Molecular FormulaC12H15NO
Molecular Weight189.26 g/mol
Exact Mass189.12
IUPAC Name1,2,3,4,5,6-hexahydro-1-benzazonin-7-one
SMILESO=C1CCCCCNc2ccccc21
InChIInChI=1S/C12H15NO/c14-12-8-2-1-5-9-13-11-7-4-3-6-10(11)12/h3-4,6-7,13H,1-2,5,8-9H2
InChIKeyIOYJRNHHUZXTEH-UHFFFAOYSA-N
XLogP2.86
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,6-hexahydro-1-benzazonin-7-one?
The IUPAC name of 1,2,3,4,5,6-hexahydro-1-benzazonin-7-one (CID 121011436) is 1,2,3,4,5,6-hexahydro-1-benzazonin-7-one.
What is the SMILES notation for 1,2,3,4,5,6-hexahydro-1-benzazonin-7-one?
The canonical SMILES for 1,2,3,4,5,6-hexahydro-1-benzazonin-7-one is O=C1CCCCCNc2ccccc21.
What is the InChIKey of 1,2,3,4,5,6-hexahydro-1-benzazonin-7-one?
The InChIKey is IOYJRNHHUZXTEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO/c14-12-8-2-1-5-9-13-11-7-4-3-6-10(11)12/h3-4,6-7,13H,1-2,5,8-9H2.
What are the key properties of 1,2,3,4,5,6-hexahydro-1-benzazonin-7-one?
1,2,3,4,5,6-hexahydro-1-benzazonin-7-one has a molecular weight of 189.26 g/mol, XLogP of 2.86, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5,6-hexahydro-1-benzazonin-7-one is sourced from PubChem (CID 121011436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).