3-[2,2-bis(bromomethyl)pentyl]-5-bromopyridine

C12H16Br3N — CID 104813519

IUPAC3-[2,2-bis(bromomethyl)pentyl]-5-bromopyridine
SMILESCCCC(CBr)(CBr)Cc1cncc(Br)c1
InChIInChI=1S/C12H16Br3N/c1-2-3-12(8-13,9-14)5-10-4-11(15)7-16-6-10/h4,6-7H,2-3,5,8-9H2,1H3
InChIKeyJHPLTNHJGKXWFJ-UHFFFAOYSA-N
MW413.98 g/mol
LogP4.96
Rot. Bonds6

About 3-[2,2-bis(bromomethyl)pentyl]-5-bromopyridine

3-[2,2-bis(bromomethyl)pentyl]-5-bromopyridine (PubChem CID 104813519) has the molecular formula C12H16Br3N and a molecular weight of 413.98 g/mol. Its IUPAC name is 3-[2,2-bis(bromomethyl)pentyl]-5-bromopyridine.

Molecular Properties

Compound Name3-[2,2-bis(bromomethyl)pentyl]-5-bromopyridine
PubChem CID104813519
Molecular FormulaC12H16Br3N
Molecular Weight413.98 g/mol
Exact Mass410.88
IUPAC Name3-[2,2-bis(bromomethyl)pentyl]-5-bromopyridine
SMILESCCCC(CBr)(CBr)Cc1cncc(Br)c1
InChIInChI=1S/C12H16Br3N/c1-2-3-12(8-13,9-14)5-10-4-11(15)7-16-6-10/h4,6-7H,2-3,5,8-9H2,1H3
InChIKeyJHPLTNHJGKXWFJ-UHFFFAOYSA-N
XLogP4.96
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.98
LogP ≤ 54.96
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

2-[(5-bromo-3-pyridinyl)methyl]-2-ethylbutan-1-ol
CID 104813142
2-[(5-bromo-3-pyridinyl)methyl]-2-methylpentanoic acid
CID 104800669
2-[(5-bromo-3-pyridinyl)methyl]-2-ethyl-N-methylbutan-1-amine
CID 104810652
2-[(5-bromo-3-pyridinyl)methyl]-N,2-diethylbutan-1-amine
CID 113455824
1-(5-bromo-3-pyridinyl)-2-methylpropan-2-amine
CID 104802807
3-(5-bromo-3-pyridinyl)-N-ethyl-2,2-dimethylpropan-1-amine
CID 104810566
3-bromo-5-(3-bromohexyl)pyridine
CID 104810133
[1-(5-bromo-3-pyridinyl)-2-methylpropan-2-yl] carbamate
CID 150728794
3-(5-bromo-3-pyridinyl)-N-propylpropan-1-amine
CID 104810395
1-(5-bromo-3-pyridinyl)hexan-3-amine
CID 104799822
2-[(5-bromo-3-pyridinyl)methyl-butylamino]ethanol
CID 115586341
1-(5-bromo-3-pyridinyl)-2-cyclopropylpropan-2-ol
CID 104801568

Frequently Asked Questions

What is the IUPAC name of 3-[2,2-bis(bromomethyl)pentyl]-5-bromopyridine?
The IUPAC name of 3-[2,2-bis(bromomethyl)pentyl]-5-bromopyridine (CID 104813519) is 3-[2,2-bis(bromomethyl)pentyl]-5-bromopyridine.
What is the SMILES notation for 3-[2,2-bis(bromomethyl)pentyl]-5-bromopyridine?
The canonical SMILES for 3-[2,2-bis(bromomethyl)pentyl]-5-bromopyridine is CCCC(CBr)(CBr)Cc1cncc(Br)c1.
What is the InChIKey of 3-[2,2-bis(bromomethyl)pentyl]-5-bromopyridine?
The InChIKey is JHPLTNHJGKXWFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Br3N/c1-2-3-12(8-13,9-14)5-10-4-11(15)7-16-6-10/h4,6-7H,2-3,5,8-9H2,1H3.
What are the key properties of 3-[2,2-bis(bromomethyl)pentyl]-5-bromopyridine?
3-[2,2-bis(bromomethyl)pentyl]-5-bromopyridine has a molecular weight of 413.98 g/mol, XLogP of 4.96, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,2-bis(bromomethyl)pentyl]-5-bromopyridine is sourced from PubChem (CID 104813519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).