3-(4-bromoheptyl)pyridine

C12H18BrN — CID 104737066

IUPAC3-(4-bromoheptyl)pyridine
SMILESCCCC(Br)CCCc1cccnc1
InChIInChI=1S/C12H18BrN/c1-2-5-12(13)8-3-6-11-7-4-9-14-10-11/h4,7,9-10,12H,2-3,5-6,8H2,1H3
InChIKeyIOIQHFASMMRBSX-UHFFFAOYSA-N
MW256.19 g/mol
LogP3.97
Rot. Bonds6

About 3-(4-bromoheptyl)pyridine

3-(4-bromoheptyl)pyridine (PubChem CID 104737066) has the molecular formula C12H18BrN and a molecular weight of 256.19 g/mol. Its IUPAC name is 3-(4-bromoheptyl)pyridine.

Molecular Properties

Compound Name3-(4-bromoheptyl)pyridine
PubChem CID104737066
Molecular FormulaC12H18BrN
Molecular Weight256.19 g/mol
Exact Mass255.06
IUPAC Name3-(4-bromoheptyl)pyridine
SMILESCCCC(Br)CCCc1cccnc1
InChIInChI=1S/C12H18BrN/c1-2-5-12(13)8-3-6-11-7-4-9-14-10-11/h4,7,9-10,12H,2-3,5-6,8H2,1H3
InChIKeyIOIQHFASMMRBSX-UHFFFAOYSA-N
XLogP3.97
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.19
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(9-methyldodecyl)pyridine
CID 91204403
(2S)-5-pyridin-3-ylpentan-2-ol
CID 10899042
1-pyridin-3-ylhexan-3-amine
CID 64506028
1-pyridin-3-ylheptan-4-ylcarbamic acid
CID 22155280
3-(5-methylhexyl)pyridine
CID 54316004
3-(14-methylpentadecyl)pyridine
CID 19697272
N-methyl-6-phenyl-1-pyridin-3-ylhexan-3-amine
CID 105139816
1-phenyl-N-propyl-4-pyridin-3-ylbutan-1-amine
CID 104737019
1-pyridin-3-ylundecan-3-ol
CID 105085819
N,N-diethyl-3-pyridin-3-ylpropan-1-amine
CID 121009449
1-pyridin-3-ylpentan-2-ol
CID 62553061
N-methyl-6-pyridin-3-ylhexan-2-amine
CID 18177774

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromoheptyl)pyridine?
The IUPAC name of 3-(4-bromoheptyl)pyridine (CID 104737066) is 3-(4-bromoheptyl)pyridine.
What is the SMILES notation for 3-(4-bromoheptyl)pyridine?
The canonical SMILES for 3-(4-bromoheptyl)pyridine is CCCC(Br)CCCc1cccnc1.
What is the InChIKey of 3-(4-bromoheptyl)pyridine?
The InChIKey is IOIQHFASMMRBSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN/c1-2-5-12(13)8-3-6-11-7-4-9-14-10-11/h4,7,9-10,12H,2-3,5-6,8H2,1H3.
What are the key properties of 3-(4-bromoheptyl)pyridine?
3-(4-bromoheptyl)pyridine has a molecular weight of 256.19 g/mol, XLogP of 3.97, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromoheptyl)pyridine is sourced from PubChem (CID 104737066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).