(3S)-3-[(1-oxidopyridin-1-ium-4-yl)methyl]pentan-2-one

C11H15NO2 — CID 101162883

IUPAC(3S)-3-[(1-oxidopyridin-1-ium-4-yl)methyl]pentan-2-one
SMILESCC[C@@H](Cc1cc[n+]([O-])cc1)C(C)=O
InChIInChI=1S/C11H15NO2/c1-3-11(9(2)13)8-10-4-6-12(14)7-5-10/h4-7,11H,3,8H2,1-2H3/t11-/m0/s1
InChIKeyMQZFUDBUHSRMKY-NSHDSACASA-N
MW193.25 g/mol
LogP1.48
Rot. Bonds4

About (3S)-3-[(1-oxidopyridin-1-ium-4-yl)methyl]pentan-2-one

(3S)-3-[(1-oxidopyridin-1-ium-4-yl)methyl]pentan-2-one (PubChem CID 101162883) has the molecular formula C11H15NO2 and a molecular weight of 193.25 g/mol. Its IUPAC name is (3S)-3-[(1-oxidopyridin-1-ium-4-yl)methyl]pentan-2-one.

Molecular Properties

Compound Name(3S)-3-[(1-oxidopyridin-1-ium-4-yl)methyl]pentan-2-one
PubChem CID101162883
Molecular FormulaC11H15NO2
Molecular Weight193.25 g/mol
Exact Mass193.11
IUPAC Name(3S)-3-[(1-oxidopyridin-1-ium-4-yl)methyl]pentan-2-one
SMILESCC[C@@H](Cc1cc[n+]([O-])cc1)C(C)=O
InChIInChI=1S/C11H15NO2/c1-3-11(9(2)13)8-10-4-6-12(14)7-5-10/h4-7,11H,3,8H2,1-2H3/t11-/m0/s1
InChIKeyMQZFUDBUHSRMKY-NSHDSACASA-N
XLogP1.48
TPSA44.01 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.25
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

alumane;3-benzylpentan-2-one
CID 174773852
1-(1-oxidopyridin-1-ium-4-yl)propan-2-amine
CID 55254343
3-[(4-chloro-3-fluorophenyl)methyl]pentan-2-one
CID 107882807
3-benzylhexan-2-one
CID 12816361
3,3-dimethyl-5-(1-oxidopyridin-1-ium-4-yl)pentan-2-one
CID 159802895
CID 163877038
CID 163877038
3-benzylhexane-2,5-dione
CID 58379257
(2S)-2-[4-[(2S)-2-ethyl-3-oxobutyl]-2-fluorophenyl]propanoic acid
CID 124510517
3-[(2,3-dichlorophenyl)methyl]pentan-2-one
CID 107307026
3-[(4-acetylphenyl)methyl]-4-aminobutan-2-one
CID 70492292
(4R)-4-benzyl-3-oxohexanoic acid
CID 158205731
3-(bromomethyl)-4-(4-chlorophenyl)butan-2-one
CID 101123334

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(1-oxidopyridin-1-ium-4-yl)methyl]pentan-2-one?
The IUPAC name of (3S)-3-[(1-oxidopyridin-1-ium-4-yl)methyl]pentan-2-one (CID 101162883) is (3S)-3-[(1-oxidopyridin-1-ium-4-yl)methyl]pentan-2-one.
What is the SMILES notation for (3S)-3-[(1-oxidopyridin-1-ium-4-yl)methyl]pentan-2-one?
The canonical SMILES for (3S)-3-[(1-oxidopyridin-1-ium-4-yl)methyl]pentan-2-one is CC[C@@H](Cc1cc[n+]([O-])cc1)C(C)=O.
What is the InChIKey of (3S)-3-[(1-oxidopyridin-1-ium-4-yl)methyl]pentan-2-one?
The InChIKey is MQZFUDBUHSRMKY-NSHDSACASA-N. The full InChI is InChI=1S/C11H15NO2/c1-3-11(9(2)13)8-10-4-6-12(14)7-5-10/h4-7,11H,3,8H2,1-2H3/t11-/m0/s1.
What are the key properties of (3S)-3-[(1-oxidopyridin-1-ium-4-yl)methyl]pentan-2-one?
(3S)-3-[(1-oxidopyridin-1-ium-4-yl)methyl]pentan-2-one has a molecular weight of 193.25 g/mol, XLogP of 1.48, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(1-oxidopyridin-1-ium-4-yl)methyl]pentan-2-one is sourced from PubChem (CID 101162883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).