6,7,8,10-tetrahydropyrido[1,2-a]azepin-5-ium-9-one

C10H12NO+ — CID 69026554

IUPAC6,7,8,10-tetrahydropyrido[1,2-a]azepin-5-ium-9-one
SMILESO=C1CCC[n+]2ccccc2C1
InChIInChI=1S/C10H12NO/c12-10-5-3-7-11-6-2-1-4-9(11)8-10/h1-2,4,6H,3,5,7-8H2/q+1
InChIKeyDOAXYVVTWOZZMA-UHFFFAOYSA-N
MW162.21 g/mol
LogP0.88
Rot. Bonds

About 6,7,8,10-tetrahydropyrido[1,2-a]azepin-5-ium-9-one

6,7,8,10-tetrahydropyrido[1,2-a]azepin-5-ium-9-one (PubChem CID 69026554) has the molecular formula C10H12NO+ and a molecular weight of 162.21 g/mol. Its IUPAC name is 6,7,8,10-tetrahydropyrido[1,2-a]azepin-5-ium-9-one.

Molecular Properties

Compound Name6,7,8,10-tetrahydropyrido[1,2-a]azepin-5-ium-9-one
PubChem CID69026554
Molecular FormulaC10H12NO+
Molecular Weight162.21 g/mol
Exact Mass162.09
IUPAC Name6,7,8,10-tetrahydropyrido[1,2-a]azepin-5-ium-9-one
SMILESO=C1CCC[n+]2ccccc2C1
InChIInChI=1S/C10H12NO/c12-10-5-3-7-11-6-2-1-4-9(11)8-10/h1-2,4,6H,3,5,7-8H2/q+1
InChIKeyDOAXYVVTWOZZMA-UHFFFAOYSA-N
XLogP0.88
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.21
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,7,8,10-tetrahydropyrido[1,2-a]azepin-5-ium-9-one?
The IUPAC name of 6,7,8,10-tetrahydropyrido[1,2-a]azepin-5-ium-9-one (CID 69026554) is 6,7,8,10-tetrahydropyrido[1,2-a]azepin-5-ium-9-one.
What is the SMILES notation for 6,7,8,10-tetrahydropyrido[1,2-a]azepin-5-ium-9-one?
The canonical SMILES for 6,7,8,10-tetrahydropyrido[1,2-a]azepin-5-ium-9-one is O=C1CCC[n+]2ccccc2C1.
What is the InChIKey of 6,7,8,10-tetrahydropyrido[1,2-a]azepin-5-ium-9-one?
The InChIKey is DOAXYVVTWOZZMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12NO/c12-10-5-3-7-11-6-2-1-4-9(11)8-10/h1-2,4,6H,3,5,7-8H2/q+1.
What are the key properties of 6,7,8,10-tetrahydropyrido[1,2-a]azepin-5-ium-9-one?
6,7,8,10-tetrahydropyrido[1,2-a]azepin-5-ium-9-one has a molecular weight of 162.21 g/mol, XLogP of 0.88, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7,8,10-tetrahydropyrido[1,2-a]azepin-5-ium-9-one is sourced from PubChem (CID 69026554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).