1-(2-chloro-3-pyridinyl)-2-ethylhexan-1-one

C13H18ClNO — CID 91608208

IUPAC1-(2-chloro-3-pyridinyl)-2-ethylhexan-1-one
SMILESCCCCC(CC)C(=O)c1cccnc1Cl
InChIInChI=1S/C13H18ClNO/c1-3-5-7-10(4-2)12(16)11-8-6-9-15-13(11)14/h6,8-10H,3-5,7H2,1-2H3
InChIKeyPGSBOIKAPPPKGJ-UHFFFAOYSA-N
MW239.75 g/mol
LogP4.13
Rot. Bonds6

About 1-(2-chloro-3-pyridinyl)-2-ethylhexan-1-one

1-(2-chloro-3-pyridinyl)-2-ethylhexan-1-one (PubChem CID 91608208) has the molecular formula C13H18ClNO and a molecular weight of 239.75 g/mol. Its IUPAC name is 1-(2-chloro-3-pyridinyl)-2-ethylhexan-1-one.

Molecular Properties

Compound Name1-(2-chloro-3-pyridinyl)-2-ethylhexan-1-one
PubChem CID91608208
Molecular FormulaC13H18ClNO
Molecular Weight239.75 g/mol
Exact Mass239.11
IUPAC Name1-(2-chloro-3-pyridinyl)-2-ethylhexan-1-one
SMILESCCCCC(CC)C(=O)c1cccnc1Cl
InChIInChI=1S/C13H18ClNO/c1-3-5-7-10(4-2)12(16)11-8-6-9-15-13(11)14/h6,8-10H,3-5,7H2,1-2H3
InChIKeyPGSBOIKAPPPKGJ-UHFFFAOYSA-N
XLogP4.13
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.75
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

1-(2-chlorophenyl)-2-ethylhexan-1-one
CID 114963301
1-(2,3-dichlorophenyl)-2-ethylhexan-1-one
CID 114970417
2-(2-chloropyridine-3-carbonyl)butanoic acid
CID 54180532
(2S)-2-[(2-chloropyridine-3-carbonyl)amino]hexanoic acid
CID 114011869
2-[(2-chloropyridine-3-carbonyl)amino]hexanoic acid
CID 103602675
N-(3-chloro-2-pyridinyl)-2-ethylhexanamide
CID 103943579
butyl 2-chloropyridine-3-carboxylate
CID 11310412
1,1,1-trifluorooctan-2-yl 2-chloropyridine-3-carboxylate
CID 19097080
quinolin-8-yl 2-ethylhexanoate
CID 163430049
1-(2-chloro-3-pyridinyl)hept-2-yn-1-one
CID 164672453
2-ethyl-1-(3-fluoro-2-methoxyphenyl)hexan-1-one
CID 146008444
2-chloro-N-propylpyridine-3-carboxamide
CID 4286757

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-3-pyridinyl)-2-ethylhexan-1-one?
The IUPAC name of 1-(2-chloro-3-pyridinyl)-2-ethylhexan-1-one (CID 91608208) is 1-(2-chloro-3-pyridinyl)-2-ethylhexan-1-one.
What is the SMILES notation for 1-(2-chloro-3-pyridinyl)-2-ethylhexan-1-one?
The canonical SMILES for 1-(2-chloro-3-pyridinyl)-2-ethylhexan-1-one is CCCCC(CC)C(=O)c1cccnc1Cl.
What is the InChIKey of 1-(2-chloro-3-pyridinyl)-2-ethylhexan-1-one?
The InChIKey is PGSBOIKAPPPKGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO/c1-3-5-7-10(4-2)12(16)11-8-6-9-15-13(11)14/h6,8-10H,3-5,7H2,1-2H3.
What are the key properties of 1-(2-chloro-3-pyridinyl)-2-ethylhexan-1-one?
1-(2-chloro-3-pyridinyl)-2-ethylhexan-1-one has a molecular weight of 239.75 g/mol, XLogP of 4.13, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-3-pyridinyl)-2-ethylhexan-1-one is sourced from PubChem (CID 91608208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).