8-chloro-1-ethyl-3,9-dimethyl-1H-quinolizin-5-ium-4-one

C13H15ClNO+ — CID 59097245

IUPAC8-chloro-1-ethyl-3,9-dimethyl-1H-quinolizin-5-ium-4-one
SMILESCCC1C=C(C)C(=O)[n+]2ccc(Cl)c(C)c21
InChIInChI=1S/C13H15ClNO/c1-4-10-7-8(2)13(16)15-6-5-11(14)9(3)12(10)15/h5-7,10H,4H2,1-3H3/q+1
InChIKeyUZJTZDXWMQLGRO-UHFFFAOYSA-N
MW236.72 g/mol
LogP3.03
Rot. Bonds1

About 8-chloro-1-ethyl-3,9-dimethyl-1H-quinolizin-5-ium-4-one

8-chloro-1-ethyl-3,9-dimethyl-1H-quinolizin-5-ium-4-one (PubChem CID 59097245) has the molecular formula C13H15ClNO+ and a molecular weight of 236.72 g/mol. Its IUPAC name is 8-chloro-1-ethyl-3,9-dimethyl-1H-quinolizin-5-ium-4-one.

Molecular Properties

Compound Name8-chloro-1-ethyl-3,9-dimethyl-1H-quinolizin-5-ium-4-one
PubChem CID59097245
Molecular FormulaC13H15ClNO+
Molecular Weight236.72 g/mol
Exact Mass236.08
IUPAC Name8-chloro-1-ethyl-3,9-dimethyl-1H-quinolizin-5-ium-4-one
SMILESCCC1C=C(C)C(=O)[n+]2ccc(Cl)c(C)c21
InChIInChI=1S/C13H15ClNO/c1-4-10-7-8(2)13(16)15-6-5-11(14)9(3)12(10)15/h5-7,10H,4H2,1-3H3/q+1
InChIKeyUZJTZDXWMQLGRO-UHFFFAOYSA-N
XLogP3.03
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.72
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_het_A(9)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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5-(4-chlorophenyl)-1H-1,6-naphthyridin-2-one
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3-(3-chlorophenyl)-N-(4-pyridinylmethyl)acrylamide
CID 897929
3-(4-chlorophenyl)-N-(4-pyridinylmethyl)acrylamide
CID 2178443
N-[(3E)-3-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)propyl]-N-methylacetamide
CID 14885640
N-[(3Z)-3-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)propyl]-N-methylacetamide
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[2-[6-(3-Chlorophenyl)-4-methyl-3-pyridinyl]pyrrolidin-1-yl]-cyclobutylmethanone
CID 56670440
(E)-1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]but-2-en-1-one
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2-(2-Chlorophenyl)-1-[3-(pyridin-2-yl)pyrrolidin-1-yl]ethan-1-one
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Frequently Asked Questions

What is the IUPAC name of 8-chloro-1-ethyl-3,9-dimethyl-1H-quinolizin-5-ium-4-one?
The IUPAC name of 8-chloro-1-ethyl-3,9-dimethyl-1H-quinolizin-5-ium-4-one (CID 59097245) is 8-chloro-1-ethyl-3,9-dimethyl-1H-quinolizin-5-ium-4-one.
What is the SMILES notation for 8-chloro-1-ethyl-3,9-dimethyl-1H-quinolizin-5-ium-4-one?
The canonical SMILES for 8-chloro-1-ethyl-3,9-dimethyl-1H-quinolizin-5-ium-4-one is CCC1C=C(C)C(=O)[n+]2ccc(Cl)c(C)c21.
What is the InChIKey of 8-chloro-1-ethyl-3,9-dimethyl-1H-quinolizin-5-ium-4-one?
The InChIKey is UZJTZDXWMQLGRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClNO/c1-4-10-7-8(2)13(16)15-6-5-11(14)9(3)12(10)15/h5-7,10H,4H2,1-3H3/q+1.
What are the key properties of 8-chloro-1-ethyl-3,9-dimethyl-1H-quinolizin-5-ium-4-one?
8-chloro-1-ethyl-3,9-dimethyl-1H-quinolizin-5-ium-4-one has a molecular weight of 236.72 g/mol, XLogP of 3.03, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-1-ethyl-3,9-dimethyl-1H-quinolizin-5-ium-4-one is sourced from PubChem (CID 59097245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).