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

C11H19ClN2O2 — CID 53260199

IUPACmethyl 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-carboxylate chloride
SMILESCOC(=O)N1CCC[N+]2=C1CCCCC2.[Cl-]
InChIInChI=1S/C11H19N2O2.ClH/c1-15-11(14)13-9-5-8-12-7-4-2-3-6-10(12)13;/h2-9H2,1H3;1H/q+1;/p-1
InChIKeyDBSWGPNCODIVOR-UHFFFAOYSA-M
MW246.74 g/mol
LogP-1.55
Rot. Bonds

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

methyl 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-carboxylate chloride (PubChem CID 53260199) has the molecular formula C11H19ClN2O2 and a molecular weight of 246.74 g/mol. Its IUPAC name is methyl 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-carboxylate chloride.

Molecular Properties

Compound Namemethyl 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-carboxylate chloride
PubChem CID53260199
Molecular FormulaC11H19ClN2O2
Molecular Weight246.74 g/mol
Exact Mass246.11
IUPAC Namemethyl 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-carboxylate chloride
SMILESCOC(=O)N1CCC[N+]2=C1CCCCC2.[Cl-]
InChIInChI=1S/C11H19N2O2.ClH/c1-15-11(14)13-9-5-8-12-7-4-2-3-6-10(12)13;/h2-9H2,1H3;1H/q+1;/p-1
InChIKeyDBSWGPNCODIVOR-UHFFFAOYSA-M
XLogP-1.55
TPSA32.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.74
LogP ≤ 5-1.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-carboxylate chloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-carboxylate chloride?
The IUPAC name of methyl 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-carboxylate chloride (CID 53260199) is methyl 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-carboxylate chloride.
What is the SMILES notation for methyl 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-carboxylate chloride?
The canonical SMILES for methyl 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-carboxylate chloride is COC(=O)N1CCC[N+]2=C1CCCCC2.[Cl-].
What is the InChIKey of methyl 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-carboxylate chloride?
The InChIKey is DBSWGPNCODIVOR-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H19N2O2.ClH/c1-15-11(14)13-9-5-8-12-7-4-2-3-6-10(12)13;/h2-9H2,1H3;1H/q+1;/p-1.
What are the key properties of methyl 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-carboxylate chloride?
methyl 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-carboxylate chloride has a molecular weight of 246.74 g/mol, XLogP of -1.55, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-carboxylate chloride is sourced from PubChem (CID 53260199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).