2-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]cycloheptan-1-ol

C16H19BrN2O2 — CID 63345954

IUPAC2-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]cycloheptan-1-ol
SMILESOC1CCCCCC1c1nc(Cc2cccc(Br)c2)no1
InChIInChI=1S/C16H19BrN2O2/c17-12-6-4-5-11(9-12)10-15-18-16(21-19-15)13-7-2-1-3-8-14(13)20/h4-6,9,13-14,20H,1-3,7-8,10H2
InChIKeyZXXMBIRQURIXLZ-UHFFFAOYSA-N
MW351.24 g/mol
LogP3.83
Rot. Bonds3

About 2-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]cycloheptan-1-ol

2-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]cycloheptan-1-ol (PubChem CID 63345954) has the molecular formula C16H19BrN2O2 and a molecular weight of 351.24 g/mol. Its IUPAC name is 2-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]cycloheptan-1-ol.

Molecular Properties

Compound Name2-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]cycloheptan-1-ol
PubChem CID63345954
Molecular FormulaC16H19BrN2O2
Molecular Weight351.24 g/mol
Exact Mass350.06
IUPAC Name2-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]cycloheptan-1-ol
SMILESOC1CCCCCC1c1nc(Cc2cccc(Br)c2)no1
InChIInChI=1S/C16H19BrN2O2/c17-12-6-4-5-11(9-12)10-15-18-16(21-19-15)13-7-2-1-3-8-14(13)20/h4-6,9,13-14,20H,1-3,7-8,10H2
InChIKeyZXXMBIRQURIXLZ-UHFFFAOYSA-N
XLogP3.83
TPSA59.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.24
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-ol
CID 63346258
3-[(3-bromophenyl)methyl]-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 93244202
2-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-ol
CID 63345076
5-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]oxolane-2-carboxylic acid
CID 102689848
4-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylcyclohexan-1-amine
CID 63348650
4-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylthiolan-3-amine
CID 83201394
2-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine
CID 63350679
2-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-ol
CID 63349231
2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,4-oxadiazol-5-yl]cycloheptan-1-ol
CID 63349394
3-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]oxan-4-ol
CID 106474101
1-[[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]cyclohexan-1-amine
CID 64672428
2-[3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-ol
CID 66086839

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]cycloheptan-1-ol?
The IUPAC name of 2-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]cycloheptan-1-ol (CID 63345954) is 2-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]cycloheptan-1-ol.
What is the SMILES notation for 2-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]cycloheptan-1-ol?
The canonical SMILES for 2-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]cycloheptan-1-ol is OC1CCCCCC1c1nc(Cc2cccc(Br)c2)no1.
What is the InChIKey of 2-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]cycloheptan-1-ol?
The InChIKey is ZXXMBIRQURIXLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2O2/c17-12-6-4-5-11(9-12)10-15-18-16(21-19-15)13-7-2-1-3-8-14(13)20/h4-6,9,13-14,20H,1-3,7-8,10H2.
What are the key properties of 2-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]cycloheptan-1-ol?
2-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]cycloheptan-1-ol has a molecular weight of 351.24 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]cycloheptan-1-ol is sourced from PubChem (CID 63345954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).