4-[(5-bromo-2-pyridinyl)methyl]oxepan-4-ol

C12H16BrNO2 — CID 104802124

IUPAC4-[(5-bromo-2-pyridinyl)methyl]oxepan-4-ol
SMILESOC1(Cc2ccc(Br)cn2)CCCOCC1
InChIInChI=1S/C12H16BrNO2/c13-10-2-3-11(14-9-10)8-12(15)4-1-6-16-7-5-12/h2-3,9,15H,1,4-8H2
InChIKeyKZQMXVWCRKWSHE-UHFFFAOYSA-N
MW286.17 g/mol
LogP2.32
Rot. Bonds2

About 4-[(5-bromo-2-pyridinyl)methyl]oxepan-4-ol

4-[(5-bromo-2-pyridinyl)methyl]oxepan-4-ol (PubChem CID 104802124) has the molecular formula C12H16BrNO2 and a molecular weight of 286.17 g/mol. Its IUPAC name is 4-[(5-bromo-2-pyridinyl)methyl]oxepan-4-ol.

Molecular Properties

Compound Name4-[(5-bromo-2-pyridinyl)methyl]oxepan-4-ol
PubChem CID104802124
Molecular FormulaC12H16BrNO2
Molecular Weight286.17 g/mol
Exact Mass285.04
IUPAC Name4-[(5-bromo-2-pyridinyl)methyl]oxepan-4-ol
SMILESOC1(Cc2ccc(Br)cn2)CCCOCC1
InChIInChI=1S/C12H16BrNO2/c13-10-2-3-11(14-9-10)8-12(15)4-1-6-16-7-5-12/h2-3,9,15H,1,4-8H2
InChIKeyKZQMXVWCRKWSHE-UHFFFAOYSA-N
XLogP2.32
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-[(5-bromo-2-pyridinyl)methyl]oxan-4-yl]methanol
CID 104813123
4-[(5-bromo-2-pyridinyl)methyl]-2-methyloxan-4-ol
CID 104802016
1-[(5-bromo-2-pyridinyl)methyl]-4-methylcyclohexan-1-ol
CID 104801440
1-[(5-bromo-2-pyridinyl)methyl]-4-(ethylamino)cyclohexan-1-ol
CID 104813045
6-bromo-2-[(5-bromo-2-pyridinyl)methyl]-3,4-dihydro-1H-naphthalen-2-ol
CID 104801675
1-[(5-bromo-2-pyridinyl)methyl]cyclohexan-1-amine
CID 104802724
5-bromo-N-[(4-hydroxyoxan-4-yl)methyl]pyridine-2-carboxamide
CID 79039270
4-[(1-pentan-3-ylpyrazol-3-yl)methyl]oxepan-4-ol
CID 65079479
4-[(3-bromo-4-fluorophenyl)methyl]oxepan-4-ol
CID 65079646
1-[(5-bromo-2-pyridinyl)methyl]cycloheptane-1-carboxylic acid
CID 113456057
1-[(5-ethyl-2-pyridinyl)methyl]cycloheptan-1-ol
CID 79740505
N-[[3-[(5-bromo-2-pyridinyl)methyl]oxolan-3-yl]methyl]-2-methylpropan-2-amine
CID 104810695

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-2-pyridinyl)methyl]oxepan-4-ol?
The IUPAC name of 4-[(5-bromo-2-pyridinyl)methyl]oxepan-4-ol (CID 104802124) is 4-[(5-bromo-2-pyridinyl)methyl]oxepan-4-ol.
What is the SMILES notation for 4-[(5-bromo-2-pyridinyl)methyl]oxepan-4-ol?
The canonical SMILES for 4-[(5-bromo-2-pyridinyl)methyl]oxepan-4-ol is OC1(Cc2ccc(Br)cn2)CCCOCC1.
What is the InChIKey of 4-[(5-bromo-2-pyridinyl)methyl]oxepan-4-ol?
The InChIKey is KZQMXVWCRKWSHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2/c13-10-2-3-11(14-9-10)8-12(15)4-1-6-16-7-5-12/h2-3,9,15H,1,4-8H2.
What are the key properties of 4-[(5-bromo-2-pyridinyl)methyl]oxepan-4-ol?
4-[(5-bromo-2-pyridinyl)methyl]oxepan-4-ol has a molecular weight of 286.17 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-2-pyridinyl)methyl]oxepan-4-ol is sourced from PubChem (CID 104802124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).