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

C14H20ClNO — CID 112655389

IUPAC1-(3-chloro-4-pyridinyl)-3-propylhexan-2-one
SMILESCCCC(CCC)C(=O)Cc1ccncc1Cl
InChIInChI=1S/C14H20ClNO/c1-3-5-11(6-4-2)14(17)9-12-7-8-16-10-13(12)15/h7-8,10-11H,3-6,9H2,1-2H3
InChIKeyDIGBLDRNPCVZKC-UHFFFAOYSA-N
MW253.77 g/mol
LogP4.06
Rot. Bonds7

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

1-(3-chloro-4-pyridinyl)-3-propylhexan-2-one (PubChem CID 112655389) has the molecular formula C14H20ClNO and a molecular weight of 253.77 g/mol. Its IUPAC name is 1-(3-chloro-4-pyridinyl)-3-propylhexan-2-one.

Molecular Properties

Compound Name1-(3-chloro-4-pyridinyl)-3-propylhexan-2-one
PubChem CID112655389
Molecular FormulaC14H20ClNO
Molecular Weight253.77 g/mol
Exact Mass253.12
IUPAC Name1-(3-chloro-4-pyridinyl)-3-propylhexan-2-one
SMILESCCCC(CCC)C(=O)Cc1ccncc1Cl
InChIInChI=1S/C14H20ClNO/c1-3-5-11(6-4-2)14(17)9-12-7-8-16-10-13(12)15/h7-8,10-11H,3-6,9H2,1-2H3
InChIKeyDIGBLDRNPCVZKC-UHFFFAOYSA-N
XLogP4.06
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.77
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-chloro-4-pyridinyl)-3-methylbutan-2-one
CID 64989470
1-(3-chloro-4-pyridinyl)octan-2-one
CID 114753056
3-amino-1-(3-chloro-4-pyridinyl)-6-methoxyhexan-2-one
CID 116593688
5-chloro-3-[(3-chloro-4-pyridinyl)methyl]pentan-2-one
CID 103344218
1-(3-chloro-4-pyridinyl)-5-hydroxypentan-2-one
CID 106677511
1-(3-chloro-4-pyridinyl)-3-(dimethylamino)-3-methylbutan-2-one
CID 79047726
4-amino-1-(3-chloro-4-pyridinyl)-5,5-dimethylhexan-2-one
CID 116608406
4-(2-bromohexyl)-3-chloropyridine
CID 112656103
(2S)-2-[(3-chloro-4-pyridinyl)methoxy]propanoic acid
CID 104876476
1-(tert-butylamino)-3-(3-chloro-4-pyridinyl)propan-2-one
CID 116588823
(2S)-2-amino-3-(3-chloro-4-pyridinyl)propanoic acid
CID 103693022
2-(3-chloro-4-pyridinyl)-1-[4-(dimethylamino)phenyl]ethanone
CID 105107515

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-pyridinyl)-3-propylhexan-2-one?
The IUPAC name of 1-(3-chloro-4-pyridinyl)-3-propylhexan-2-one (CID 112655389) is 1-(3-chloro-4-pyridinyl)-3-propylhexan-2-one.
What is the SMILES notation for 1-(3-chloro-4-pyridinyl)-3-propylhexan-2-one?
The canonical SMILES for 1-(3-chloro-4-pyridinyl)-3-propylhexan-2-one is CCCC(CCC)C(=O)Cc1ccncc1Cl.
What is the InChIKey of 1-(3-chloro-4-pyridinyl)-3-propylhexan-2-one?
The InChIKey is DIGBLDRNPCVZKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO/c1-3-5-11(6-4-2)14(17)9-12-7-8-16-10-13(12)15/h7-8,10-11H,3-6,9H2,1-2H3.
What are the key properties of 1-(3-chloro-4-pyridinyl)-3-propylhexan-2-one?
1-(3-chloro-4-pyridinyl)-3-propylhexan-2-one has a molecular weight of 253.77 g/mol, XLogP of 4.06, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-pyridinyl)-3-propylhexan-2-one is sourced from PubChem (CID 112655389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).