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

C10H16N2O2 — CID 11217807

IUPAC2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-carboxylate
SMILESO=C([O-])N1CCC[N+]2=C1CCCCC2
InChIInChI=1S/C10H16N2O2/c13-10(14)12-8-4-7-11-6-3-1-2-5-9(11)12/h1-8H2
InChIKeyHCUHIJQASQSRQC-UHFFFAOYSA-N
MW196.25 g/mol
LogP0.02
Rot. Bonds

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

2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-carboxylate (PubChem CID 11217807) 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-1-carboxylate.

Molecular Properties

Compound Name2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-carboxylate
PubChem CID11217807
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-1-carboxylate
SMILESO=C([O-])N1CCC[N+]2=C1CCCCC2
InChIInChI=1S/C10H16N2O2/c13-10(14)12-8-4-7-11-6-3-1-2-5-9(11)12/h1-8H2
InChIKeyHCUHIJQASQSRQC-UHFFFAOYSA-N
XLogP0.02
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 50.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2,3,4,6,7,8,9,10-Octahydropyrimido[1,2-a]azepin-5-ium-1-yl)ethanone
CID 135042300
8-Methcarbonyl-1,8-diazabicyclo[5.4.0]undec-7-enium chloride monohydrate
CID 139061502
2,3,4,6,7,8,9,10-Octahydropyrimido[1,2-a]azepin-5-ium-1-carboxylic acid
CID 11217808
Carbonic acid;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine
CID 13682181
Methyl 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-carboxylate
CID 53260200
Dipotassium;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine;carbonate
CID 69694782
2,3,4,6,7,8,9,10-Octahydropyrimido[1,2-a]azepin-5-ium-1-carbonyl chloride
CID 87161061
DBU carbonate
CID 131743032
2,3,4,6,7,8,9,10-Octahydropyrimido[1,2-a]azepin-5-ium-5-carboxylate
CID 141200919
Carbon dioxide;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine
CID 172855341
Methyl 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-carboxylate chloride
CID 53260199
2,3,4,6,7,8,9,10-Octahydropyrimido[1,2-a]azepin-5-ium-5-carboxylic acid
CID 141200920

Frequently Asked Questions

What is the IUPAC name of 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-carboxylate?
The IUPAC name of 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-carboxylate (CID 11217807) is 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-carboxylate.
What is the SMILES notation for 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-carboxylate?
The canonical SMILES for 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-carboxylate is O=C([O-])N1CCC[N+]2=C1CCCCC2.
What is the InChIKey of 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-carboxylate?
The InChIKey is HCUHIJQASQSRQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O2/c13-10(14)12-8-4-7-11-6-3-1-2-5-9(11)12/h1-8H2.
What are the key properties of 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-carboxylate?
2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-carboxylate has a molecular weight of 196.25 g/mol, XLogP of 0.02, 0 rotatable bonds, 0 hydrogen bond donors, and 2 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-1-carboxylate is sourced from PubChem (CID 11217807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).