[4-[(5-bromo-2-pyridinyl)methyl]oxan-4-yl]methanol

C12H16BrNO2 — CID 104813123

IUPAC[4-[(5-bromo-2-pyridinyl)methyl]oxan-4-yl]methanol
SMILESOCC1(Cc2ccc(Br)cn2)CCOCC1
InChIInChI=1S/C12H16BrNO2/c13-10-1-2-11(14-8-10)7-12(9-15)3-5-16-6-4-12/h1-2,8,15H,3-7,9H2
InChIKeyJRRRGEGUCCNVNI-UHFFFAOYSA-N
MW286.17 g/mol
LogP2.18
Rot. Bonds3

About [4-[(5-bromo-2-pyridinyl)methyl]oxan-4-yl]methanol

[4-[(5-bromo-2-pyridinyl)methyl]oxan-4-yl]methanol (PubChem CID 104813123) has the molecular formula C12H16BrNO2 and a molecular weight of 286.17 g/mol. Its IUPAC name is [4-[(5-bromo-2-pyridinyl)methyl]oxan-4-yl]methanol.

Molecular Properties

Compound Name[4-[(5-bromo-2-pyridinyl)methyl]oxan-4-yl]methanol
PubChem CID104813123
Molecular FormulaC12H16BrNO2
Molecular Weight286.17 g/mol
Exact Mass285.04
IUPAC Name[4-[(5-bromo-2-pyridinyl)methyl]oxan-4-yl]methanol
SMILESOCC1(Cc2ccc(Br)cn2)CCOCC1
InChIInChI=1S/C12H16BrNO2/c13-10-1-2-11(14-8-10)7-12(9-15)3-5-16-6-4-12/h1-2,8,15H,3-7,9H2
InChIKeyJRRRGEGUCCNVNI-UHFFFAOYSA-N
XLogP2.18
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(5-bromo-2-pyridinyl)methyl]oxepan-4-ol
CID 104802124
N-[[3-[(5-bromo-2-pyridinyl)methyl]oxolan-3-yl]methyl]-2-methylpropan-2-amine
CID 104810695
1-[(5-bromo-2-pyridinyl)methyl]cycloheptane-1-carboxylic acid
CID 113456057
1-[(5-bromo-2-pyridinyl)methyl]cyclohexan-1-amine
CID 104802724
4-[(5-bromo-2-pyridinyl)methyl]-2-methyloxan-4-ol
CID 104802016
N-[[1-[(5-bromo-2-pyridinyl)methyl]cyclobutyl]methyl]propan-1-amine
CID 104810723
[2-[(5-bromo-2-pyridinyl)methyl]-1,3-dihydroinden-2-yl]methanamine
CID 104812971
1-[(5-bromo-2-pyridinyl)methyl]-4-methylcyclohexan-1-ol
CID 104801440
2-[(5-bromo-2-pyridinyl)methyl]thiolane-2-carboxylic acid
CID 104813031
3-[(5-bromo-2-pyridinyl)methyl]-3-methylcyclopentan-1-ol
CID 116539892
[4-[(2-methyl-1,3-thiazol-5-yl)methyl]oxan-4-yl]methanol
CID 66025414
1-[(5-bromo-2-pyridinyl)methyl]-2-oxocyclohexane-1-carboxylic acid
CID 103574974

Frequently Asked Questions

What is the IUPAC name of [4-[(5-bromo-2-pyridinyl)methyl]oxan-4-yl]methanol?
The IUPAC name of [4-[(5-bromo-2-pyridinyl)methyl]oxan-4-yl]methanol (CID 104813123) is [4-[(5-bromo-2-pyridinyl)methyl]oxan-4-yl]methanol.
What is the SMILES notation for [4-[(5-bromo-2-pyridinyl)methyl]oxan-4-yl]methanol?
The canonical SMILES for [4-[(5-bromo-2-pyridinyl)methyl]oxan-4-yl]methanol is OCC1(Cc2ccc(Br)cn2)CCOCC1.
What is the InChIKey of [4-[(5-bromo-2-pyridinyl)methyl]oxan-4-yl]methanol?
The InChIKey is JRRRGEGUCCNVNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2/c13-10-1-2-11(14-8-10)7-12(9-15)3-5-16-6-4-12/h1-2,8,15H,3-7,9H2.
What are the key properties of [4-[(5-bromo-2-pyridinyl)methyl]oxan-4-yl]methanol?
[4-[(5-bromo-2-pyridinyl)methyl]oxan-4-yl]methanol has a molecular weight of 286.17 g/mol, XLogP of 2.18, 3 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]oxan-4-yl]methanol is sourced from PubChem (CID 104813123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).