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

C10H16ClN2O+ — CID 87161061

IUPAC2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-carbonyl chloride
SMILESO=C(Cl)N1CCC[N+]2=C1CCCCC2
InChIInChI=1S/C10H16ClN2O/c11-10(14)13-8-4-7-12-6-3-1-2-5-9(12)13/h1-8H2/q+1
InChIKeyWOIBVMFDDRRCJX-UHFFFAOYSA-N
MW215.70 g/mol
LogP2.04
Rot. Bonds

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

2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-carbonyl chloride (PubChem CID 87161061) has the molecular formula C10H16ClN2O+ and a molecular weight of 215.70 g/mol. Its IUPAC name is 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-carbonyl chloride.

Molecular Properties

Compound Name2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-carbonyl chloride
PubChem CID87161061
Molecular FormulaC10H16ClN2O+
Molecular Weight215.70 g/mol
Exact Mass215.09
IUPAC Name2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-carbonyl chloride
SMILESO=C(Cl)N1CCC[N+]2=C1CCCCC2
InChIInChI=1S/C10H16ClN2O/c11-10(14)13-8-4-7-12-6-3-1-2-5-9(12)13/h1-8H2/q+1
InChIKeyWOIBVMFDDRRCJX-UHFFFAOYSA-N
XLogP2.04
TPSA23.32 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.70
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2,3,4,6,7,8,9,10-Octahydropyrimido[1,2-a]azepin-5-ium-1-carboxylate
CID 11217807
1-(2,3,4,6,7,8,9,10-Octahydropyrimido[1,2-a]azepin-5-ium-1-yl)ethanone
CID 135042300
Methyl 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-carboxylate chloride
CID 53260199

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-carbonyl chloride?
The IUPAC name of 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-carbonyl chloride (CID 87161061) is 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-carbonyl chloride.
What is the SMILES notation for 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-carbonyl chloride?
The canonical SMILES for 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-carbonyl chloride is O=C(Cl)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-carbonyl chloride?
The InChIKey is WOIBVMFDDRRCJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16ClN2O/c11-10(14)13-8-4-7-12-6-3-1-2-5-9(12)13/h1-8H2/q+1.
What are the key properties of 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-carbonyl chloride?
2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-carbonyl chloride has a molecular weight of 215.70 g/mol, XLogP of 2.04, 0 rotatable bonds, 0 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-carbonyl chloride is sourced from PubChem (CID 87161061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).