2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-5-carboxylate

C10H16N2O2 — CID 141200919

IUPAC2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-5-carboxylate
SMILESO=C([O-])[N+]12CCCCCC1=NCCC2
InChIInChI=1S/C10H16N2O2/c13-10(14)12-7-3-1-2-5-9(12)11-6-4-8-12/h1-8H2
InChIKeyAUJKUOBRWMDUDI-UHFFFAOYSA-N
MW196.25 g/mol
LogP0.52
Rot. Bonds

About 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-5-carboxylate

2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-5-carboxylate (PubChem CID 141200919) has the molecular formula C10H16N2O2 and a molecular weight of 196.25 g/mol. Its IUPAC name is 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-5-carboxylate.

Molecular Properties

Compound Name2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-5-carboxylate
PubChem CID141200919
Molecular FormulaC10H16N2O2
Molecular Weight196.25 g/mol
Exact Mass196.12
IUPAC Name2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-5-carboxylate
SMILESO=C([O-])[N+]12CCCCCC1=NCCC2
InChIInChI=1S/C10H16N2O2/c13-10(14)12-7-3-1-2-5-9(12)11-6-4-8-12/h1-8H2
InChIKeyAUJKUOBRWMDUDI-UHFFFAOYSA-N
XLogP0.52
TPSA52.49 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-5-carboxylate?
The IUPAC name of 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-5-carboxylate (CID 141200919) is 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-5-carboxylate.
What is the SMILES notation for 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-5-carboxylate?
The canonical SMILES for 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-5-carboxylate is O=C([O-])[N+]12CCCCCC1=NCCC2.
What is the InChIKey of 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-5-carboxylate?
The InChIKey is AUJKUOBRWMDUDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O2/c13-10(14)12-7-3-1-2-5-9(12)11-6-4-8-12/h1-8H2.
What are the key properties of 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-5-carboxylate?
2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-5-carboxylate has a molecular weight of 196.25 g/mol, XLogP of 0.52, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-5-carboxylate is sourced from PubChem (CID 141200919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).