1-(3-chloro-4-pyridinyl)oct-7-en-1-one

C13H16ClNO — CID 107011107

IUPAC1-(3-chloro-4-pyridinyl)oct-7-en-1-one
SMILESC=CCCCCCC(=O)c1ccncc1Cl
InChIInChI=1S/C13H16ClNO/c1-2-3-4-5-6-7-13(16)11-8-9-15-10-12(11)14/h2,8-10H,1,3-7H2
InChIKeyGCMPNBUHSZJJRE-UHFFFAOYSA-N
MW237.73 g/mol
LogP4.05
Rot. Bonds7

About 1-(3-chloro-4-pyridinyl)oct-7-en-1-one

1-(3-chloro-4-pyridinyl)oct-7-en-1-one (PubChem CID 107011107) has the molecular formula C13H16ClNO and a molecular weight of 237.73 g/mol. Its IUPAC name is 1-(3-chloro-4-pyridinyl)oct-7-en-1-one.

Molecular Properties

Compound Name1-(3-chloro-4-pyridinyl)oct-7-en-1-one
PubChem CID107011107
Molecular FormulaC13H16ClNO
Molecular Weight237.73 g/mol
Exact Mass237.09
IUPAC Name1-(3-chloro-4-pyridinyl)oct-7-en-1-one
SMILESC=CCCCCCC(=O)c1ccncc1Cl
InChIInChI=1S/C13H16ClNO/c1-2-3-4-5-6-7-13(16)11-8-9-15-10-12(11)14/h2,8-10H,1,3-7H2
InChIKeyGCMPNBUHSZJJRE-UHFFFAOYSA-N
XLogP4.05
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.73
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chloro-4-pyridinyl)-5,5,5-trifluoropentan-1-one
CID 105123407
1-(3-chloro-4-pyridinyl)-3-methylsulfonylpropan-1-one
CID 114983965
1-(2-aminophenyl)oct-7-en-1-one
CID 107008243
pyridin-3-ylmethyl dec-9-enoate
CID 91700049
1-(2,3-dimethylphenyl)oct-7-en-1-one
CID 107011226
(E)-1-(3-chloro-4-pyridinyl)-3-(dimethylamino)prop-2-en-1-one
CID 19711146
CID 10950068
CID 10950068
2-(3-chloro-4-pyridinyl)prop-2-enoyl chloride
CID 175250868
1-(3-chloro-4-pyridinyl)oct-7-enylhydrazine
CID 107012984
1-(4-fluorophenyl)oct-7-en-1-one
CID 76810289
1-(4-fluorophenyl)oct-7-en-1-one
CID 58518883
1-[2-(2-aminoethyl)phenyl]oct-7-en-1-one
CID 107010889

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-pyridinyl)oct-7-en-1-one?
The IUPAC name of 1-(3-chloro-4-pyridinyl)oct-7-en-1-one (CID 107011107) is 1-(3-chloro-4-pyridinyl)oct-7-en-1-one.
What is the SMILES notation for 1-(3-chloro-4-pyridinyl)oct-7-en-1-one?
The canonical SMILES for 1-(3-chloro-4-pyridinyl)oct-7-en-1-one is C=CCCCCCC(=O)c1ccncc1Cl.
What is the InChIKey of 1-(3-chloro-4-pyridinyl)oct-7-en-1-one?
The InChIKey is GCMPNBUHSZJJRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO/c1-2-3-4-5-6-7-13(16)11-8-9-15-10-12(11)14/h2,8-10H,1,3-7H2.
What are the key properties of 1-(3-chloro-4-pyridinyl)oct-7-en-1-one?
1-(3-chloro-4-pyridinyl)oct-7-en-1-one has a molecular weight of 237.73 g/mol, XLogP of 4.05, 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)oct-7-en-1-one is sourced from PubChem (CID 107011107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).