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

C10H17N2O2+ — CID 11217808

IUPAC2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-carboxylic acid
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/p+1
InChIKeyHCUHIJQASQSRQC-UHFFFAOYSA-O
MW197.26 g/mol
LogP1.36
Rot. Bonds

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

2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-carboxylic acid (PubChem CID 11217808) has the molecular formula C10H17N2O2+ and a molecular weight of 197.26 g/mol. Its IUPAC name is 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-carboxylic acid.

Molecular Properties

Compound Name2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-carboxylic acid
PubChem CID11217808
Molecular FormulaC10H17N2O2+
Molecular Weight197.26 g/mol
Exact Mass197.13
IUPAC Name2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-carboxylic acid
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/p+1
InChIKeyHCUHIJQASQSRQC-UHFFFAOYSA-O
XLogP1.36
TPSA43.55 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.26
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methylphenyl)-2-(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-yl)ethanone iodide
CID 157446671
2-oxopyrrolidine-1-carboxylic acid;zinc
CID 174972169
2-(2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-5-ium-1-yl)-1-phenylethanone
CID 20578741
4-hydroxy-2-(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-yl)phenolate
CID 15477837
cyclohexene-1,2-dicarboxylic acid
CID 6958
4-hydroxy-2-(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-yl)naphthalen-1-olate
CID 18339391
2-oxopyrrolidine-1-carboxylic acid;urea
CID 158320427
(3Z)-3-[1-(3,5,6,7,8,9-hexahydro-2H-imidazo[1,2-a]azepin-4-ium-1-yl)ethylidene]-4-hydroxy-4H-chromen-2-one
CID 166447181
azepan-2-one;2-oxopyrrolidine-1-carboxylic acid
CID 175269631
2,3,4,5-tetrahydro-1-benzazepine-1-carboxylic acid
CID 90953923
CID 91007358
CID 91007358
1-acetylazonan-2-one
CID 19035113

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-carboxylic acid?
The IUPAC name of 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-carboxylic acid (CID 11217808) is 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-carboxylic acid.
What is the SMILES notation for 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-carboxylic acid?
The canonical SMILES for 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-carboxylic acid 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-carboxylic acid?
The InChIKey is HCUHIJQASQSRQC-UHFFFAOYSA-O. 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/p+1.
What are the key properties of 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-carboxylic acid?
2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-carboxylic acid has a molecular weight of 197.26 g/mol, XLogP of 1.36, 0 rotatable bonds, 1 hydrogen bond donors, and 1 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-carboxylic acid is sourced from PubChem (CID 11217808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).