1-(2-chloro-4-pyridinyl)-3-ethylhexan-1-one

C13H18ClNO — CID 131863187

IUPAC1-(2-chloro-4-pyridinyl)-3-ethylhexan-1-one
SMILESCCCC(CC)CC(=O)c1ccnc(Cl)c1
InChIInChI=1S/C13H18ClNO/c1-3-5-10(4-2)8-12(16)11-6-7-15-13(14)9-11/h6-7,9-10H,3-5,8H2,1-2H3
InChIKeyIUTQIWMIWXSOTP-UHFFFAOYSA-N
MW239.75 g/mol
LogP4.13
Rot. Bonds6

About 1-(2-chloro-4-pyridinyl)-3-ethylhexan-1-one

1-(2-chloro-4-pyridinyl)-3-ethylhexan-1-one (PubChem CID 131863187) has the molecular formula C13H18ClNO and a molecular weight of 239.75 g/mol. Its IUPAC name is 1-(2-chloro-4-pyridinyl)-3-ethylhexan-1-one.

Molecular Properties

Compound Name1-(2-chloro-4-pyridinyl)-3-ethylhexan-1-one
PubChem CID131863187
Molecular FormulaC13H18ClNO
Molecular Weight239.75 g/mol
Exact Mass239.11
IUPAC Name1-(2-chloro-4-pyridinyl)-3-ethylhexan-1-one
SMILESCCCC(CC)CC(=O)c1ccnc(Cl)c1
InChIInChI=1S/C13H18ClNO/c1-3-5-10(4-2)8-12(16)11-6-7-15-13(14)9-11/h6-7,9-10H,3-5,8H2,1-2H3
InChIKeyIUTQIWMIWXSOTP-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'}

Analyze 1-(2-chloro-4-pyridinyl)-3-ethylhexan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-chloro-4-pyridinyl)-2-ethylbutan-1-one
CID 24723737
2-chloro-N-methyl-N-pentan-2-ylpyridine-4-carboxamide
CID 43430188
3-[(2-chloropyridine-4-carbonyl)amino]hexanoic acid
CID 103925925
1-(2-chloro-4-pyridinyl)-2-(methylamino)ethanone
CID 82655374
propyl 2-chloropyridine-4-carboxylate
CID 24723709
1-(2-chloro-4-pyridinyl)-2,2-diethoxyethanone
CID 162417624
2-chloro-N-heptan-2-ylpyridine-4-carboxamide
CID 60716706
butanamide;2-chloropyridine-4-carboxamide
CID 174570819
2-[(2-chloropyridine-4-carbonyl)amino]butanoic acid
CID 45122335
1-(3-bromo-4-chlorophenyl)-3-ethylheptan-1-one
CID 115565957
ethyl 2-[(2-chloropyridine-4-carbonyl)amino]propanoate
CID 47368209
2-chloro-N,N-dipentylpyridine-4-carboxamide
CID 60776125

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-pyridinyl)-3-ethylhexan-1-one?
The IUPAC name of 1-(2-chloro-4-pyridinyl)-3-ethylhexan-1-one (CID 131863187) is 1-(2-chloro-4-pyridinyl)-3-ethylhexan-1-one.
What is the SMILES notation for 1-(2-chloro-4-pyridinyl)-3-ethylhexan-1-one?
The canonical SMILES for 1-(2-chloro-4-pyridinyl)-3-ethylhexan-1-one is CCCC(CC)CC(=O)c1ccnc(Cl)c1.
What is the InChIKey of 1-(2-chloro-4-pyridinyl)-3-ethylhexan-1-one?
The InChIKey is IUTQIWMIWXSOTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO/c1-3-5-10(4-2)8-12(16)11-6-7-15-13(14)9-11/h6-7,9-10H,3-5,8H2,1-2H3.
What are the key properties of 1-(2-chloro-4-pyridinyl)-3-ethylhexan-1-one?
1-(2-chloro-4-pyridinyl)-3-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-4-pyridinyl)-3-ethylhexan-1-one is sourced from PubChem (CID 131863187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).