3-[(5-bromo-3-pyridinyl)methyl]cyclohept-2-en-1-ol

C13H16BrNO — CID 107383492

IUPAC3-[(5-bromo-3-pyridinyl)methyl]cyclohept-2-en-1-ol
SMILESOC1C=C(Cc2cncc(Br)c2)CCCC1
InChIInChI=1S/C13H16BrNO/c14-12-6-11(8-15-9-12)5-10-3-1-2-4-13(16)7-10/h6-9,13,16H,1-5H2
InChIKeyIWHAUTFVIFIPRG-UHFFFAOYSA-N
MW282.18 g/mol
LogP3.25
Rot. Bonds2

About 3-[(5-bromo-3-pyridinyl)methyl]cyclohept-2-en-1-ol

3-[(5-bromo-3-pyridinyl)methyl]cyclohept-2-en-1-ol (PubChem CID 107383492) has the molecular formula C13H16BrNO and a molecular weight of 282.18 g/mol. Its IUPAC name is 3-[(5-bromo-3-pyridinyl)methyl]cyclohept-2-en-1-ol.

Molecular Properties

Compound Name3-[(5-bromo-3-pyridinyl)methyl]cyclohept-2-en-1-ol
PubChem CID107383492
Molecular FormulaC13H16BrNO
Molecular Weight282.18 g/mol
Exact Mass281.04
IUPAC Name3-[(5-bromo-3-pyridinyl)methyl]cyclohept-2-en-1-ol
SMILESOC1C=C(Cc2cncc(Br)c2)CCCC1
InChIInChI=1S/C13H16BrNO/c14-12-6-11(8-15-9-12)5-10-3-1-2-4-13(16)7-10/h6-9,13,16H,1-5H2
InChIKeyIWHAUTFVIFIPRG-UHFFFAOYSA-N
XLogP3.25
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.18
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[(5-bromo-3-pyridinyl)methyl]cyclohept-2-en-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(5-bromo-3-pyridinyl)methyl]cyclohex-2-en-1-ol
CID 104812157
3-[(3-bromo-5-fluorophenyl)methyl]cyclohept-2-en-1-ol
CID 107383511
2-[(5-bromo-3-pyridinyl)methylamino]cycloheptan-1-ol
CID 104797130
2-(5-bromo-3-pyridinyl)-1-cycloheptylethanol
CID 104800221
2-(5-bromo-3-pyridinyl)-1-cyclopentyl-N-methylethanamine
CID 104801480
3-[(1,3-diethylpyrazol-5-yl)methyl]cyclohept-2-en-1-ol
CID 107383499
(1S)-N-[(5-bromo-3-pyridinyl)methyl]-1-cycloheptylethanamine
CID 104580020
3-[(1-methylpyrazol-3-yl)methyl]cyclohept-2-en-1-ol
CID 107383609
(1R)-N-[(5-bromo-3-pyridinyl)methyl]-1-cycloheptylethanamine
CID 104580046
3-[(4-bromophenyl)methyl]cyclohept-2-en-1-amine
CID 107383273
3-(5-bromo-3-pyridinyl)-1-cyclopentylpropan-1-amine
CID 104800164
3-bromo-5-(3-chloro-3-cyclopentylpropyl)pyridine
CID 104810190

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-3-pyridinyl)methyl]cyclohept-2-en-1-ol?
The IUPAC name of 3-[(5-bromo-3-pyridinyl)methyl]cyclohept-2-en-1-ol (CID 107383492) is 3-[(5-bromo-3-pyridinyl)methyl]cyclohept-2-en-1-ol.
What is the SMILES notation for 3-[(5-bromo-3-pyridinyl)methyl]cyclohept-2-en-1-ol?
The canonical SMILES for 3-[(5-bromo-3-pyridinyl)methyl]cyclohept-2-en-1-ol is OC1C=C(Cc2cncc(Br)c2)CCCC1.
What is the InChIKey of 3-[(5-bromo-3-pyridinyl)methyl]cyclohept-2-en-1-ol?
The InChIKey is IWHAUTFVIFIPRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO/c14-12-6-11(8-15-9-12)5-10-3-1-2-4-13(16)7-10/h6-9,13,16H,1-5H2.
What are the key properties of 3-[(5-bromo-3-pyridinyl)methyl]cyclohept-2-en-1-ol?
3-[(5-bromo-3-pyridinyl)methyl]cyclohept-2-en-1-ol has a molecular weight of 282.18 g/mol, XLogP of 3.25, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-3-pyridinyl)methyl]cyclohept-2-en-1-ol is sourced from PubChem (CID 107383492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).