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

C10H17N2O2+ — CID 141200920

IUPAC2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-5-carboxylic acid
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/p+1
InChIKeyAUJKUOBRWMDUDI-UHFFFAOYSA-O
MW197.26 g/mol
LogP1.86
Rot. Bonds

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

2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-5-carboxylic acid (PubChem CID 141200920) 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-5-carboxylic acid.

Molecular Properties

Compound Name2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-5-carboxylic acid
PubChem CID141200920
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-5-carboxylic acid
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/p+1
InChIKeyAUJKUOBRWMDUDI-UHFFFAOYSA-O
XLogP1.86
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.26
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-carboxylic acid?
The IUPAC name of 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-5-carboxylic acid (CID 141200920) is 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-5-carboxylic acid.
What is the SMILES notation for 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-5-carboxylic acid?
The canonical SMILES for 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-5-carboxylic acid 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-carboxylic acid?
The InChIKey is AUJKUOBRWMDUDI-UHFFFAOYSA-O. 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/p+1.
What are the key properties of 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-5-carboxylic acid?
2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-5-carboxylic acid has a molecular weight of 197.26 g/mol, XLogP of 1.86, 0 rotatable bonds, 1 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-5-carboxylic acid is sourced from PubChem (CID 141200920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).