2-[4-(cyclopentanecarbonyl)pyridin-1-ium-1-yl]-1-phenylethanone

C19H20NO2+ — CID 139731368

IUPAC2-[4-(cyclopentanecarbonyl)pyridin-1-ium-1-yl]-1-phenylethanone
SMILESO=C(C[n+]1ccc(C(=O)C2CCCC2)cc1)c1ccccc1
InChIInChI=1S/C19H20NO2/c21-18(15-6-2-1-3-7-15)14-20-12-10-17(11-13-20)19(22)16-8-4-5-9-16/h1-3,6-7,10-13,16H,4-5,8-9,14H2/q+1
InChIKeyNDHCPXUIKOEWMQ-UHFFFAOYSA-N
MW294.37 g/mol
LogP3.23
Rot. Bonds5

About 2-[4-(cyclopentanecarbonyl)pyridin-1-ium-1-yl]-1-phenylethanone

2-[4-(cyclopentanecarbonyl)pyridin-1-ium-1-yl]-1-phenylethanone (PubChem CID 139731368) has the molecular formula C19H20NO2+ and a molecular weight of 294.37 g/mol. Its IUPAC name is 2-[4-(cyclopentanecarbonyl)pyridin-1-ium-1-yl]-1-phenylethanone.

Molecular Properties

Compound Name2-[4-(cyclopentanecarbonyl)pyridin-1-ium-1-yl]-1-phenylethanone
PubChem CID139731368
Molecular FormulaC19H20NO2+
Molecular Weight294.37 g/mol
Exact Mass294.15
IUPAC Name2-[4-(cyclopentanecarbonyl)pyridin-1-ium-1-yl]-1-phenylethanone
SMILESO=C(C[n+]1ccc(C(=O)C2CCCC2)cc1)c1ccccc1
InChIInChI=1S/C19H20NO2/c21-18(15-6-2-1-3-7-15)14-20-12-10-17(11-13-20)19(22)16-8-4-5-9-16/h1-3,6-7,10-13,16H,4-5,8-9,14H2/q+1
InChIKeyNDHCPXUIKOEWMQ-UHFFFAOYSA-N
XLogP3.23
TPSA38.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(cyclohexanecarbonyl)pyridin-1-ium-1-yl]-1-phenylethanone
CID 139730836
2-(4-cyclohexylpyridin-1-ium-1-yl)-1-phenylethanone
CID 139731685
cyclohexyl(phenyl)methanone;molecular hydrogen
CID 143135360
2,2-dimethyl-1-(1-phenacylpyridin-1-ium-4-yl)propan-1-one
CID 139732290
azane;1-phenyl-2-pyridin-1-ium-1-ylethanone
CID 175247210
tris(1-phenyl-2-pyridin-1-ium-1-ylethanone);tribromide
CID 174706488
(4-benzoylcyclohexyl)-phenylmethanone
CID 24722598
[(4Z)-cyclooct-4-en-1-yl]-phenylmethanone
CID 177309073
cyclopentyl-(4-phenylphenyl)methanone
CID 43337740
1-phenyl-2-pyrazin-1-ium-1-ylethanone;hydrobromide
CID 126958750
2-[3-(cyclopentanecarbonyl)pyrazin-1-ium-1-yl]-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139738444
2-[4-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-1-phenylethanone
CID 135765089

Frequently Asked Questions

What is the IUPAC name of 2-[4-(cyclopentanecarbonyl)pyridin-1-ium-1-yl]-1-phenylethanone?
The IUPAC name of 2-[4-(cyclopentanecarbonyl)pyridin-1-ium-1-yl]-1-phenylethanone (CID 139731368) is 2-[4-(cyclopentanecarbonyl)pyridin-1-ium-1-yl]-1-phenylethanone.
What is the SMILES notation for 2-[4-(cyclopentanecarbonyl)pyridin-1-ium-1-yl]-1-phenylethanone?
The canonical SMILES for 2-[4-(cyclopentanecarbonyl)pyridin-1-ium-1-yl]-1-phenylethanone is O=C(C[n+]1ccc(C(=O)C2CCCC2)cc1)c1ccccc1.
What is the InChIKey of 2-[4-(cyclopentanecarbonyl)pyridin-1-ium-1-yl]-1-phenylethanone?
The InChIKey is NDHCPXUIKOEWMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20NO2/c21-18(15-6-2-1-3-7-15)14-20-12-10-17(11-13-20)19(22)16-8-4-5-9-16/h1-3,6-7,10-13,16H,4-5,8-9,14H2/q+1.
What are the key properties of 2-[4-(cyclopentanecarbonyl)pyridin-1-ium-1-yl]-1-phenylethanone?
2-[4-(cyclopentanecarbonyl)pyridin-1-ium-1-yl]-1-phenylethanone has a molecular weight of 294.37 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(cyclopentanecarbonyl)pyridin-1-ium-1-yl]-1-phenylethanone is sourced from PubChem (CID 139731368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).