5-chloro-3-[(3-chloro-4-pyridinyl)methyl]pentan-2-one

C11H13Cl2NO — CID 103344218

IUPAC5-chloro-3-[(3-chloro-4-pyridinyl)methyl]pentan-2-one
SMILESCC(=O)C(CCCl)Cc1ccncc1Cl
InChIInChI=1S/C11H13Cl2NO/c1-8(15)9(2-4-12)6-10-3-5-14-7-11(10)13/h3,5,7,9H,2,4,6H2,1H3
InChIKeyBRJOFRUNUGHWTJ-UHFFFAOYSA-N
MW246.14 g/mol
LogP3.11
Rot. Bonds5

About 5-chloro-3-[(3-chloro-4-pyridinyl)methyl]pentan-2-one

5-chloro-3-[(3-chloro-4-pyridinyl)methyl]pentan-2-one (PubChem CID 103344218) has the molecular formula C11H13Cl2NO and a molecular weight of 246.14 g/mol. Its IUPAC name is 5-chloro-3-[(3-chloro-4-pyridinyl)methyl]pentan-2-one.

Molecular Properties

Compound Name5-chloro-3-[(3-chloro-4-pyridinyl)methyl]pentan-2-one
PubChem CID103344218
Molecular FormulaC11H13Cl2NO
Molecular Weight246.14 g/mol
Exact Mass245.04
IUPAC Name5-chloro-3-[(3-chloro-4-pyridinyl)methyl]pentan-2-one
SMILESCC(=O)C(CCCl)Cc1ccncc1Cl
InChIInChI=1S/C11H13Cl2NO/c1-8(15)9(2-4-12)6-10-3-5-14-7-11(10)13/h3,5,7,9H,2,4,6H2,1H3
InChIKeyBRJOFRUNUGHWTJ-UHFFFAOYSA-N
XLogP3.11
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.14
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-bromo-2-chlorophenyl)methyl]-5-chloropentan-2-one
CID 103344232
(2S)-2-amino-3-(3-chloro-4-pyridinyl)propanoic acid
CID 103693022
5-chloro-3-[(2-methylphenyl)methyl]pentan-2-one
CID 103344201
1-(3-chloro-4-pyridinyl)-3-propylhexan-2-one
CID 112655389
1-(3-chloro-4-pyridinyl)-3-methylbutan-2-one
CID 64989470
4-(2-bromo-3-methylbutyl)-3-chloropyridine
CID 79841432
1-(3-chloro-4-pyridinyl)-3-methylbutane-2,3-diol
CID 103449011
1-(3-chloro-4-pyridinyl)-4-(dimethylamino)butan-2-ol
CID 115345875
1-(3-chloro-4-pyridinyl)-3-(dimethylamino)-3-methylbutan-2-one
CID 79047726
1-(3-chloro-4-pyridinyl)-4-ethylsulfanylbutan-2-ol
CID 116504536
2-(2-chlorophenyl)-3-(3-chloro-4-pyridinyl)propanoic acid
CID 79439912
1-(3-chloro-4-pyridinyl)-N-methyl-4-pyridin-4-ylbutan-2-amine
CID 105157330

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[(3-chloro-4-pyridinyl)methyl]pentan-2-one?
The IUPAC name of 5-chloro-3-[(3-chloro-4-pyridinyl)methyl]pentan-2-one (CID 103344218) is 5-chloro-3-[(3-chloro-4-pyridinyl)methyl]pentan-2-one.
What is the SMILES notation for 5-chloro-3-[(3-chloro-4-pyridinyl)methyl]pentan-2-one?
The canonical SMILES for 5-chloro-3-[(3-chloro-4-pyridinyl)methyl]pentan-2-one is CC(=O)C(CCCl)Cc1ccncc1Cl.
What is the InChIKey of 5-chloro-3-[(3-chloro-4-pyridinyl)methyl]pentan-2-one?
The InChIKey is BRJOFRUNUGHWTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Cl2NO/c1-8(15)9(2-4-12)6-10-3-5-14-7-11(10)13/h3,5,7,9H,2,4,6H2,1H3.
What are the key properties of 5-chloro-3-[(3-chloro-4-pyridinyl)methyl]pentan-2-one?
5-chloro-3-[(3-chloro-4-pyridinyl)methyl]pentan-2-one has a molecular weight of 246.14 g/mol, XLogP of 3.11, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[(3-chloro-4-pyridinyl)methyl]pentan-2-one is sourced from PubChem (CID 103344218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).